![C33H39N5O6 L-ornitinamid, N-[(9H-fluoren-9-ylmetoxi)karbonyl]-L-valyl-N5- (aminokarbonyl)-N-[4-(hydroximetyl)fenyl]- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C33H39N5O6 L-ornitinamid, N-[(9H-fluoren-9-ylmetoxi)karbonyl]-L-valyl-N5- (aminokarbonyl)-N-[4-(hydroximetyl)fenyl]- (9CI, ACI) Utvald bild](https://cdn.globalso.com/nvchem/C33H39N5O6-L-Ornithinamide.jpg)
C33H39N5O6 L-ornitinamid, N-[(9H-fluoren-9-ylmetoxi)karbonyl]-L-valyl-N5- (aminokarbonyl)-N-[4-(hydroximetyl)fenyl]- (9CI, ACI)
| Viktiga fysiska egenskaper | Värde | Skick |
| Molekylvikt | 601,69 | - |
| Kokpunkt (förutspådd) | 914,2±65,0 °C | Tryck: 760 Torr |
| Densitet (förutspådd) | 1,276±0,06 g/cm3 | Temp: 20°C;Tryck: 760 Torr |
| pKa (förutspådd) | 10,63±0,46 | Mest sura temperatur: 25 °C |
Canonical SMILES O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)NC(C(=O)NC4=CC=C(C=C4)CO)CCCNC(=O )N)C(C)C
Isomera LEENDE C(OC(N[C@H](C(N[C@H](C(NC1=CC=C(CO)C=C1)=O)CCCNC(N)=O)=O)[ C@H](C)C)=O)C2C=3C(C=4C2=CC=CC4)=CC=CC3
InChI
InChI=1S/C33H39N5O6/c1-20(2)29(38-33(43)44-19-27-25-10-5-3-8-23(25)24-9-4-6-11- 26(24)27)31(41)37-28(12-7-17-35- 32(34)42)30(40)36-22-15-13-21(18-39)14-16- 22/h3-6,8-11,13-16,20,27-29,39H,7,12,17-19H2,1-2H3,(H,36,40)(H,37,41)(H ,38,43)(H3,34,3
5,42)/t28-,29-/m0/s1
InChI-nyckel
DALMAZHDNFCDRP-VMPREFPWSA-N
1 Annat namn för detta ämne
N-[(9H-fluoren-9-ylmetoxi)karbonyl]-L-valyl-N5-(aminokarbonyl)-N-[4-(hydroximetyl)fenyl]-L-ornitinamid (ACI)
Spectra tillgängliga
'H NMR
13C NMR
| Egenskaper tillgängliga |
| Biologisk |
| Kemisk |
| Densitet |
| Lipinski |
| Strukturrelaterad |
| Termisk |
Biologisk
| Fast egendom | Värde | Skick | Källa |
| Biokoncentrationsfaktor | 809 | pH 1;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 912 | pH 2;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 923 | pH 3;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 924 | pH 4;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 924 | pH 5;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 924 | pH 6;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 924 | pH 7;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 922 | pH 8;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 903 | pH 9;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 750 | pH 10;Temperatur: 25 °C | (1) ACD |
(1) Beräknat med hjälp av Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kemisk
| Fast egendom | Värde | Skick | Källa |
| Koc | 4040 | pH 1;Temperatur: 25 °C | (1) ACD |
| Koc | 4550 | pH 2;Temperatur: 25 °C | (1) ACD |
| Koc | 4610 | pH 3;Temperatur: 25 °C | (1) ACD |
| Koc | 4620 | pH 4;Temperatur: 25 °C | (1) ACD |
| Koc | 4620 | pH 5;Temperatur: 25 °C | (1) ACD |
| Koc | 4620 | pH 6;Temperatur: 25 °C | (1) ACD |
| Fast egendom | Värde | Skick | Källa |
| Koc | 4620 | pH 7;Temperatur: 25 °C | (1) ACD |
| Koc | 4610 | pH 8;Temperatur: 25 °C | (1) ACD |
| Koc | 4510 | pH 9;Temperatur: 25 °C | (1) ACD |
| Koc | 3740 | pH 10;Temperatur: 25 °C | (1) ACD |
| logD | 4.15 | pH 1;Temperatur: 25 °C | (1) ACD |
| logD | 4,20 | pH 2;Temperatur: 25 °C | (1) ACD |
| logD | 4,20 | pH 3;Temperatur: 25 °C | (1) ACD |
| logD | 4,20 | pH 4;Temperatur: 25 °C | (1) ACD |
| logD | 4.21 | pH 5;Temperatur: 25 °C | (1) ACD |
| logD | 4.21 | pH 6;Temperatur: 25 °C | (1) ACD |
| logD | 4,20 | pH 7;Temperatur: 25 °C | (1) ACD |
| logD | 4,20 | pH 8;Temperatur: 25 °C | (1) ACD |
| logD | 4.19 | pH 9;Temperatur: 25 °C | (1) ACD |
| logD | 4.11 | pH 10;Temperatur: 25 °C | (1) ACD |
| logP | 4,206±0,767 | Temperatur: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 1,7 x 10-4 g/L | Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 2,0 x 10-4 g/L | pH 1;Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 1,7 x 10-4 g/L | pH 2;Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 1,7 x 10-4 g/L | pH 3;Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 1,7 x 10-4 g/L | pH 4;Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 1,7 x 10-4 g/L | pH 5;Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 1,7 x 10-4 g/L | pH 6;Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 1,7 x 10-4 g/L | pH 7;Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 1,7 x 10-4 g/L | pH 8;Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 1,7 x 10-4 g/L | pH 9;Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 2,1 x 10-4 g/L | pH 10;Temperatur: 25 °C | (1) ACD |
| Masslöslighet | 1,7 x 10-4 g/L | Obuffrat vatten pH 7,00;Temperatur: 25 °C | (1) ACD |
| Molar inre löslighet | 2,9 x 10-7 mol/L | Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 3,3 x 10-7 mol/L | pH 1;Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 2,9 x 10-7 mol/L | pH 2;Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 2,9 x 10-7 mol/L | pH 3;Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 2,9 x 10-7 mol/L | pH 4;Temperatur: 25 °C | (1) ACD |
| Fast egendom | Värde | Skick | Källa |
| Molär löslighet | 2,9 x 10-7 mol/L | pH 5;Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 2,9 x 10-7 mol/L | pH 6;Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 2,9 x 10-7 mol/L | pH 7;Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 2,9 x 10-7 mol/L | pH 8;Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 2,9 x 10-7 mol/L | pH 9;Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 3,5 x 10-7 mol/L | pH 10;Temperatur: 25 °C | (1) ACD |
| Molär löslighet | 2,9 x 10-7 mol/L | Obuffrat vatten pH 7,00;Temperatur: 25 °C | (1) ACD |
| Molekylvikt | 601,69 | ||
| pKa | 10,63±0,46 | Mest sura temperatur: 25 °C | (1) ACD |
| pKa | 0,13±0,50 | Mest grundläggande temperatur: 25 °C | (1) ACD |
| Ångtryck | 0 Torr | Temperatur: 25 °C | (1) ACD |
(1) Beräknat med hjälp av Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Densitet
| Fast egendom | Värde | Skick | Källa |
| Densitet | 1,276±0,06 g/cm3 | Temp: 20°C;Tryck: 760 Torr | (1) ACD |
| Molar volym | 471,2±3,0 cm3/mol | Temp: 20°C;Tryck: 760 Torr | (1) ACD |
(1) Beräknat med hjälp av Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Fast egendom | Värde | Skick | Källa |
| Fritt roterbara bindningar | 15 | (1) ACD | |
| H Acceptorer | 11 | (1) ACD | |
| H Donatorer | 7 | (1) ACD | |
| H Donator/Acceptor Summa | 18 | (1) ACD | |
| logP | 4,206±0,767 | Temperatur: 25 °C | (1) ACD |
| Molekylvikt | 601,69 |
(1) Beräknat med hjälp av Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Strukturrelaterad
| Fast egendom | Värde | Skick | Källa |
| Polar yta | 172 A2 | (1) ACD | |
(1) Beräknat med hjälp av Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Termisk
| Fast egendom | Värde | Skick | Källa |
| Kokpunkt | 914,2±65,0 °C | Tryck: 760 Torr | (1) ACD |
| Entalpi av förångning | 139,25±3,0 kJ/mol | Tryck: 760 Torr | (1) ACD |
| Flampunkt | 506,7±34,3 °C | (1) ACD |
(1) Beräknat med hjälp av Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra tillgängliga
'H NMR
13C NMR
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