![C41H39NO6 1-pyrrolidinekarboxylsyra, 2-[[Bis (4-metoxifenyl) fenylm etoxi] metyl] -4-hydroxi-, 9H-fluoren-9-ylmetylester, (2S, 4R)-(9 CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H39NO6 1-pyrrolidinekarboxylsyra, 2-[[Bis (4-metoxifenyl) fenylm etoxi] metyl] -4-hydroxi-, 9H-fluoren-9-ylmetylester, (2s, 4r)-(9 ci, aci) presenterade bild bild bild bild bild av bild bild bild](https://cdn.globalso.com/nvchem/C41H39NO6-1-Pyrrolidinecarboxylic-acid.jpg)
C41H39NO6 1-pyrrolidinekarboxylsyra, 2-[[Bis (4-metoxifenyl) fenylm etoxi] metyl] -4-hydroxi-, 9H-fluoren-9-ylmetylester, (2S, 4R)-(9 CI, ACI)
| Viktiga fysiska egenskaper | Värde | Skick |
| Molekylvikt | 641.75 | - |
| Kokpunkt (förutsagt) | 768,7 ± 60,0 ° C | Press: 760 Torr |
| Densitet (förutspådd) | 1,237 ± 0,06 g/cm3 | Temp: 20 ° C; Press: 760 Torr |
| PKA (förutspådd) | 14,50 ± 0,40 | Mest sura temp: 25 ° C |
Kanoniska leenden 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
Isomeric 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
Tum
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
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2 andra namn för detta ämne
1-pyrrolidinekarboxylsyra, 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-pyrrolidinekarboxylat (ACI)
| Egenskaper tillgängliga |
| Biologisk |
| Kemisk |
| Densitet |
| Lipinski |
| Strukturrelaterad |
| Termisk |
Biologisk
| Egendom | Värde | Skick | Källa |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 1; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | ph 2; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 3; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 4; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 5; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 6; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 7; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 8; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 9; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 10; Temp: 25 ° C | (1) ACD |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Kemisk
| Egendom | Värde | Skick | Källa |
| Koc | 7,70 x 105 | pH 1; Temp: 25 ° C | (1) ACD |
| Koc | 7,70 x 105 | ph 2; Temp: 25 ° C | (1) ACD |
| Koc | 7,70 x 105 | pH 3; Temp: 25 ° C | (1) ACD |
| Koc | 7,70 x 105 | pH 4; Temp: 25 ° C | (1) ACD |
| Koc | 7,70 x 105 | pH 5; Temp: 25 ° C | (1) ACD |
| Koc | 7,70 x 105 | pH 6; Temp: 25 ° C | (1) ACD |
| Koc | 7,70 x 105 | pH 7; Temp: 25 ° C | (1) ACD |
| Koc | 7,70 x 105 | pH 8; Temp: 25 ° C | (1) ACD |
| Koc | 7,70 x 105 | pH 9; Temp: 25 ° C | (1) ACD |
| Koc | 7,70 x 105 | pH 10; Temp: 25 ° C | (1) ACD |
| Egendom | Värde | Skick | Källa |
| logd | 8.29 | pH 1; Temp: 25 ° C | (1) ACD |
| logd | 8.29 | ph 2; Temp: 25 ° C | (1) ACD |
| logd | 8.29 | pH 3; Temp: 25 ° C | (1) ACD |
| logd | 8.29 | pH 4; Temp: 25 ° C | (1) ACD |
| logd | 8.29 | pH 5; Temp: 25 ° C | (1) ACD |
| logd | 8.29 | pH 6; Temp: 25 ° C | (1) ACD |
| logd | 8.29 | pH 7; Temp: 25 ° C | (1) ACD |
| logd | 8.29 | pH 8; Temp: 25 ° C | (1) ACD |
| logd | 8.29 | pH 9; Temp: 25 ° C | (1) ACD |
| logd | 8.29 | pH 10; Temp: 25 ° C | (1) ACD |
| inloggning | 8.289 ± 0,729 | Temp: 25 ° C | (1) ACD |
| Massa inneboende löslighet | 4,7 x 10-6 g/l | Temp: 25 ° C | (1) ACD |
| Masslöslighet | 4,7 x 10-6 g/l | pH 1; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 4,7 x 10-6 g/l | ph 2; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 4,7 x 10-6 g/l | pH 3; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 4,7 x 10-6 g/l | pH 4; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 4,7 x 10-6 g/l | pH 5; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 4,7 x 10-6 g/l | pH 6; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 4,7 x 10-6 g/l | pH 7; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 4,7 x 10-6 g/l | pH 8; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 4,7 x 10-6 g/l | pH 9; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 4,7 x 10-6 g/l | pH 10; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 4,7 x 10-6 g/l | Obufferat vatten pH 7,00; Temp: 25 ° C | (1) ACD |
| Molar inre löslighet | 7,3 x 10-9 mol/l | Temp: 25 ° C | (1) ACD |
| Mollöslighet | 7,3 x 10-9 mol/l | pH 1; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 7,3 x 10-9 mol/l | ph 2; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 7,3 x 10-9 mol/l | pH 3; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 7,3 x 10-9 mol/l | pH 4; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 7,3 x 10-9 mol/l | pH 5; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 7,3 x 10-9 mol/l | pH 6; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 7,3 x 10-9 mol/l | pH 7; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 7,3 x 10-9 mol/l | pH 8; Temp: 25 ° C | (1) ACD |
| Egendom | Värde | Skick | Källa |
| Mollöslighet | 7,3 x 10-9 mol/l | pH 9; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 7,3 x 10-9 mol/l | pH 10; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 7,3 x 10-9 mol/l | Obufferat vatten pH 7,00; Temp: 25 ° C | (1) ACD |
| Molekylvikt | 641.75 | ||
| pka | 14,50 ± 0,40 | Mest sura temp: 25 ° C | (1) ACD |
| pka | -3.24 ± 0,60 | Mest grundläggande temp: 25 ° C | (1) ACD |
| Ångtryck | 7,42 x 10-25 Torr | Temp: 25 ° C | (1) ACD |
(1) Beräknad med hjälp av 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; Press: 760 Torr | (1) ACD |
| Molvolym | 518,4 ± 3,0 cm3/mol | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
(1) Beräknad med hjälp av 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 givare | 1 | (1) ACD | |
| H givare/acceptor summa | 8 | (1) ACD | |
| inloggning | 8.289 ± 0,729 | Temp: 25 ° C | (1) ACD |
| Molekylvikt | 641.75 |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Strukturrelaterad
| Egendom | Värde | Skick | Källa |
| Polär yta | 77.5 A2 | (1) ACD | |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Termisk
| Egendom | Värde | Skick | Källa |
| Kokpunkt | 768,7 ± 60,0 ° C | Press: 760 Torr | (1) ACD |
| Entalpi av förångning | 117,42 ± 3,0 kJ/mol | Press: 760 Torr | (1) ACD |
| Flashpoint | 418,7 ± 32,9 ° C | (1) ACD |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Spektra tillgängligt
1H NMR
13C NMR
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