![C33H39N5O6 L-kornithinamid, N-[(9H-Fluoren-9-ylmethoxy) carbonyl] -l-valyl-N5- (aminocarbonyl) -N- [4- (hydroxymethyl) phenyl]-(9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C33H39N5O6 L-kornithinamid, n-[(9H-fluoren-9-ylmethoxy) carbonyl] -l-valyl-n5- (aminocarbonyl) -n- [4- (hydroxymethyl) phenyl]-(9ci, aci) indeholdt billede](https://cdn.globalso.com/nvchem/C33H39N5O6-L-Ornithinamide.jpg)
C33H39N5O6 L-kornithinamid, N-[(9H-Fluoren-9-ylmethoxy) carbonyl] -l-valyl-N5- (aminocarbonyl) -N- [4- (hydroxymethyl) phenyl]-(9CI, ACI)
| Nøgle fysiske egenskaber | Værdi | Tilstand |
| Molekylvægt | 601.69 | - |
| Kogepunkt (forudsagt) | 914,2 ± 65,0 ° C. | Tryk på: 760 Torr |
| Densitet (forudsagt) | 1,276 ± 0,06 g/cm3 | Temp: 20 ° C; Tryk på: 760 Torr |
| PKA (forudsagt) | 10,63 ± 0,46 | Mest sure temp: 25 ° C |
Kanoniske smil 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.
Isomere smil 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 (12-7-17-35-6-6-11-26 (24) 27) 31 (41) 37-28 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) (H3,34,3,3
5,42)/T28-, 29-/M0/S1
Inchi Key
Dalmazhdnfcdrp-vmprefpwsa-n
1 andet navn til dette stof
N-[(9H-Fluoren-9-ylmethoxy) carbonyl] -l-valyl-N5- (aminocarbonyl) -N- [4- (hydroxymethyl) phenyl] -l-nornithinamid (ACI)
Spektre tilgængelige
1H NMR
13c NMR
| Tilgængelige egenskaber |
| Biologisk |
| Kemisk |
| Densitet |
| Lipinski |
| Strukturrelateret |
| Termisk |
Biologisk
| Ejendom | Værdi | Tilstand | Kilde |
| Biokoncentrationsfaktor | 809 | pH 1; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 912 | pH 2; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 923 | pH 3; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 924 | pH 4; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 924 | pH 5; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 924 | pH 6; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 924 | pH 7; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 922 | pH 8; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 903 | pH 9; Temp: 25 ° C. | (1) ACD |
| Biokoncentrationsfaktor | 750 | pH 10; Temp: 25 ° C. | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Kemisk
| Ejendom | Værdi | Tilstand | Kilde |
| Koc | 4040 | pH 1; Temp: 25 ° C. | (1) ACD |
| Koc | 4550 | pH 2; Temp: 25 ° C. | (1) ACD |
| Koc | 4610 | pH 3; Temp: 25 ° C. | (1) ACD |
| Koc | 4620 | pH 4; Temp: 25 ° C. | (1) ACD |
| Koc | 4620 | pH 5; Temp: 25 ° C. | (1) ACD |
| Koc | 4620 | pH 6; Temp: 25 ° C. | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Koc | 4620 | pH 7; Temp: 25 ° C. | (1) ACD |
| Koc | 4610 | pH 8; Temp: 25 ° C. | (1) ACD |
| Koc | 4510 | pH 9; Temp: 25 ° C. | (1) ACD |
| Koc | 3740 | pH 10; Temp: 25 ° C. | (1) ACD |
| logd | 4.15 | pH 1; Temp: 25 ° C. | (1) ACD |
| logd | 4.20 | pH 2; Temp: 25 ° C. | (1) ACD |
| logd | 4.20 | pH 3; Temp: 25 ° C. | (1) ACD |
| logd | 4.20 | pH 4; Temp: 25 ° C. | (1) ACD |
| logd | 4.21 | pH 5; Temp: 25 ° C. | (1) ACD |
| logd | 4.21 | pH 6; Temp: 25 ° C. | (1) ACD |
| logd | 4.20 | pH 7; Temp: 25 ° C. | (1) ACD |
| logd | 4.20 | pH 8; Temp: 25 ° C. | (1) ACD |
| logd | 4.19 | pH 9; Temp: 25 ° C. | (1) ACD |
| logd | 4.11 | pH 10; Temp: 25 ° C. | (1) ACD |
| Logp | 4.206 ± 0,767 | Temp: 25 ° C. | (1) ACD |
| Masse iboende opløselighed | 1,7 x 10-4 g/l | Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 2,0 x 10-4 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1,7 x 10-4 g/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1,7 x 10-4 g/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1,7 x 10-4 g/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1,7 x 10-4 g/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1,7 x 10-4 g/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1,7 x 10-4 g/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1,7 x 10-4 g/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1,7 x 10-4 g/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 2,1 x 10-4 g/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Masseopløselighed | 1,7 x 10-4 g/l | Ubuffet vand pH 7,00; Temp: 25 ° C. | (1) ACD |
| Molær iboende opløselighed | 2,9 x 10-7 mol/l | Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 3,3 x 10-7 mol/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 2,9 x 10-7 mol/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 2,9 x 10-7 mol/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 2,9 x 10-7 mol/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Molær opløselighed | 2,9 x 10-7 mol/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 2,9 x 10-7 mol/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 2,9 x 10-7 mol/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 2,9 x 10-7 mol/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 2,9 x 10-7 mol/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 3,5 x 10-7 mol/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Molær opløselighed | 2,9 x 10-7 mol/l | Ubuffet vand pH 7,00; Temp: 25 ° C. | (1) ACD |
| Molekylvægt | 601.69 | ||
| PKA | 10,63 ± 0,46 | Mest sure temp: 25 ° C | (1) ACD |
| PKA | 0,13 ± 0,50 | Mest basale temp: 25 ° C | (1) ACD |
| Damptryk | 0 torr | Temp: 25 ° C. | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Densitet
| Ejendom | Værdi | Tilstand | Kilde |
| Densitet | 1,276 ± 0,06 g/cm3 | Temp: 20 ° C; Tryk på: 760 Torr | (1) ACD |
| Molvolumen | 471,2 ± 3,0 cm3/mol | Temp: 20 ° C; Tryk på: 760 Torr | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Lipinski
| Ejendom | Værdi | Tilstand | Kilde |
| Frit roterbare obligationer | 15 | (1) ACD | |
| H acceptorer | 11 | (1) ACD | |
| H donorer | 7 | (1) ACD | |
| H donor/acceptor sum | 18 | (1) ACD | |
| Logp | 4.206 ± 0,767 | Temp: 25 ° C. | (1) ACD |
| Molekylvægt | 601.69 |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Strukturrelateret
| Ejendom | Værdi | Tilstand | Kilde |
| Polært overfladeareal | 172 A2 | (1) ACD | |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Termisk
| Ejendom | Værdi | Tilstand | Kilde |
| Kogepunkt | 914,2 ± 65,0 ° C. | Tryk på: 760 Torr | (1) ACD |
| Entalpi af fordampning | 139,25 ± 3,0 kJ/mol | Tryk på: 760 Torr | (1) ACD |
| Flammepunkt | 506,7 ± 34,3 ° C. | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Spektre tilgængelige
1H NMR
13c NMR
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