![C41H39NO6 1-Pyrrolidinkarboxylsyra, 2-[[bis(4-metoxifenyl)fenylmetoxi]metyl]-4-hydroxi-, 9H-fluoren-9-ylmetylester, (2S,4R)- (9 Cl, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H39NO6 1-Pyrrolidinkarboxylsyra, 2-[[bis(4-metoxifenyl)fenylmetoxi]metyl]-4-hydroxi-, 9H-fluoren-9-ylmetylester, (2S,4R)- (9 CI, ACI) Utvald bild](https://cdn.globalso.com/nvchem/C41H39NO6-1-Pyrrolidinecarboxylic-acid.jpg)
C41H39NO6 1-Pyrrolidinkarboxylsyra, 2-[[bis(4-metoxifenyl)fenylmetoxi]metyl]-4-hydroxi-, 9H-fluoren-9-ylmetylester, (2S,4R)- (9 Cl, ACI)
| Viktiga fysiska egenskaper | Värde | Skick |
| Molekylvikt | 641,75 | - |
| Kokpunkt (förutspådd) | 768,7±60,0 °C | Tryck: 760 Torr |
| Densitet (förutspådd) | 1,237±0,06 g/cm3 | Temp: 20°C; Tryck: 760 Torr |
| pKa (förutspådd) | 14,50±0,40 | Mest sura temperatur: 25 °C |
Canonical SMILES O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)N4CC(O)CC4COC(C=5C=CC=CC5)(C6=CC=C(OC)C=C6)C7=CC =C(OC)C=C7
Isomera SMILES C(OC[C@H]1N(C(OCC2C=3C(C=4C2=CC=CC4)=CC=CC3)=O)C[C@H](O)C1)(C5=CC= C(OC)C=C5)(C6=CC=C(OC)C=C6)C7=CC=CC=C7
InChI
InChI=1S/C41H39NO6/c1-45-33-20-16-29(17-21-33)41(28-10-4-3-5- 11-28,30-18-22-34(46-2)23-19-30)48-26-31-24-32(43)25-42(31)40( 44)47-27-39-37-14-8-6-12-35(37)36-13-7-9-15-38(36)39/h3-23,31-32,39,43H, 24-27H2,1-2H3/t31-,32+/m0/s1
InChI-nyckel
QPXSKGJQEBDWES-AJQTZOPKSA-N
2 Andra namn för detta ämne
1-Pyrrolidinkarboxylsyra, 2-[[bis(4-metoxifenyl)fenylmetoxi]metyl]-4-hydroxi-, 9H-fluoren-9-ylmetylester, (2S-trans)-(ZCI); 9H-fluoren-9-ylmetyl (2S,4R)-2-[[bis(4-metoxifenyl)fenylmetoxi]metyl]-4-hydroxi-1-pyrrolidinkarboxylat (ACI)
| Egenskaper tillgängliga |
| Biologisk |
| Kemisk |
| Densitet |
| Lipinski |
| Strukturrelaterad |
| Termisk |
Biologisk
| Egendom | Värde | Skick | Källa |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 1; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 2; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 3; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 4; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 5; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 6; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 7; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 8; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 9; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 10; Temperatur: 25 °C | (1) ACD |
(1) Beräknat med Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kemisk
| Egendom | Värde | Skick | Källa |
| Koc | 7,70 x 105 | pH 1; Temperatur: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 2; Temperatur: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 3; Temperatur: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 4; Temperatur: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 5; Temperatur: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 6; Temperatur: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 7; Temperatur: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 8; Temperatur: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 9; Temperatur: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 10; Temperatur: 25 °C | (1) ACD |
| Egendom | Värde | Skick | Källa |
| logD | 8,29 | pH 1; Temperatur: 25 °C | (1) ACD |
| logD | 8,29 | pH 2; Temperatur: 25 °C | (1) ACD |
| logD | 8,29 | pH 3; Temperatur: 25 °C | (1) ACD |
| logD | 8,29 | pH 4; Temperatur: 25 °C | (1) ACD |
| logD | 8,29 | pH 5; Temperatur: 25 °C | (1) ACD |
| logD | 8,29 | pH 6; Temperatur: 25 °C | (1) ACD |
| logD | 8,29 | pH 7; Temperatur: 25 °C | (1) ACD |
| logD | 8,29 | pH 8; Temperatur: 25 °C | (1) ACD |
| logD | 8,29 | pH 9; Temperatur: 25 °C | (1) ACD |
| logD | 8,29 | pH 10; Temperatur: 25 °C | (1) ACD |
| logP | 8,289±0,729 | Temperatur: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 4,7 x 10-6 g/L | Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 4,7 x 10-6 g/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 4,7 x 10-6 g/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 4,7 x 10-6 g/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 4,7 x 10-6 g/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 4,7 x 10-6 g/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 4,7 x 10-6 g/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 4,7 x 10-6 g/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 4,7 x 10-6 g/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 4,7 x 10-6 g/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 4,7 x 10-6 g/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 4,7 x 10-6 g/L | Obuffrat vatten pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molar inre löslighet | 7,3 x 10-9 mol/L | Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 7,3 x 10-9 mol/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 7,3 x 10-9 mol/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 7,3 x 10-9 mol/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 7,3 x 10-9 mol/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 7,3 x 10-9 mol/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 7,3 x 10-9 mol/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 7,3 x 10-9 mol/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 7,3 x 10-9 mol/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Egendom | Värde | Skick | Källa |
| Molär löslighet | 7,3 x 10-9 mol/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 7,3 x 10-9 mol/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 7,3 x 10-9 mol/L | Obuffrat vatten pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molekylvikt | 641,75 | ||
| pKa | 14,50±0,40 | Mest sura temperatur: 25 °C | (1) ACD |
| pKa | -3,24±0,60 | Mest grundläggande temperatur: 25 °C | (1) ACD |
| Ångtryck | 7,42 x 10-25 Torr | Temperatur: 25 °C | (1) ACD |
(1) Beräknat med Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Densitet
| Egendom | Värde | Skick | Källa |
| Densitet | 1,237±0,06 g/cm3 | Temp: 20°C; Tryck: 760 Torr | (1) ACD |
| Molar volym | 518,4±3,0 cm3/mol | Temp: 20°C; Tryck: 760 Torr | (1) ACD |
(1) Beräknat med Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Egendom | Värde | Skick | Källa |
| Fritt roterbara bindningar | 12 | (1) ACD | |
| H Acceptorer | 7 | (1) ACD | |
| H Donatorer | 1 | (1) ACD | |
| H Donator/Acceptor Summa | 8 | (1) ACD | |
| logP | 8,289±0,729 | Temperatur: 25 °C | (1) ACD |
| Molekylvikt | 641,75 |
(1) Beräknat med Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Strukturrelaterad
| Egendom | Värde | Skick | Källa |
| Polar yta | 77,5 A2 | (1) ACD | |
(1) Beräknat med Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Termisk
| Egendom | Värde | Skick | Källa |
| Kokpunkt | 768,7±60,0 °C | Tryck: 760 Torr | (1) ACD |
| Entalpi av förångning | 117,42±3,0 kJ/mol | Tryck: 760 Torr | (1) ACD |
| Flampunkt | 418,7±32,9 °C | (1) ACD |
(1) Beräknat med Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra tillgängliga
'H NMR
13C NMR
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![C43H55N4O10P Uridin, 5'-O- [bis(4-metoxifenyl)fenylmetyl]-2'-O-(2-metoxietyl)-5-metyl-, 3' – [2-cyanoetyl N,N-bis(1- metyletyl)fosforamidit] (ACI)](https://cdn.globalso.com/nvchem/C43H55N4O10P-Uridine-300x300.png)
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![C38H49NO7 1- Pyrrolidindokansyra, 2- [[bis(4-metoxifenyl)fenylmetoxi]metyl]-4-hydroxi-λ-oxo-, (2S,4R)- (ACI)](https://cdn.globalso.com/nvchem/C38H49NO7-1-Pyrrolidinedodecanoic-acid-300x300.jpg)