![C33H39N5O6 L-Ornithinamide, N-[(9H-fluorén-9-ylmethoxy)karbonil]-L-valyl-N5- (aminocarbonyl) -N-[4-(hydroxymethyl)phenyl]- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C33H39N5O6 L-Ornithinamide, N-[(9H-fluorén-9-ylmethoxy)karbonil]-L-valyl-N5- (aminocarbonyl) -N-[4-(hydroxymethyl)phenyl]- (9CI, ACI) Feature Gambar](https://cdn.globalso.com/nvchem/C33H39N5O6-L-Ornithinamide.jpg)
C33H39N5O6 L-Ornithinamide, N-[(9H-fluorén-9-ylmethoxy)karbonil]-L-valyl-N5- (aminocarbonyl) -N-[4-(hydroxymethyl)phenyl]- (9CI, ACI)
| Sipat fisik konci | Nilai | kaayaan |
| Beurat Molekul | 601.69 | - |
| Titik didih (diprediksi) | 914,2±65,0 °C | Pencét: 760 Torr |
| Kapadetan (diprediksi) | 1,276±0,06 g/cm3 | Suhu: 20 °C; Pencét: 760 Torr |
| pKa (diprediksi) | 10,63±0,46 | Suhu Paling Asam: 25 °C |
SMILES Canonical 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
Isomerik SMILES 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
Konci InChI
DALMAZHDNFCDRP-VMPREFPWSA-N
1 Ngaran séjén pikeun Zat ieu
N-[(9H-Fluorén-9-ylmethoxy)karbonil]-L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]-L-ornithinamide (ACI)
Spéktra sadia
1H NMR
13C NMR
| Pasipatan sadia |
| Biologis |
| Kimia |
| Kapadetan |
| Lipinski |
| Struktur Patali |
| Termal |
Biologis
| Harta | Nilai | kaayaan | Sumber |
| Faktor Biokonsentrasi | 809 | pH 1; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 912 | pH 2; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 923 | pH 3; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 924 | pH 4; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 924 | pH 5; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 924 | pH 6; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 924 | pH 7; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 922 | pH 8; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 903 | pH 9; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 750 | pH 10; Suhu: 25 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kimia
| Harta | Nilai | kaayaan | Sumber |
| Koc | 4040 | pH 1; Suhu: 25 °C | (1) ACD |
| Koc | 4550 | pH 2; Suhu: 25 °C | (1) ACD |
| Koc | 4610 | pH 3; Suhu: 25 °C | (1) ACD |
| Koc | 4620 | pH 4; Suhu: 25 °C | (1) ACD |
| Koc | 4620 | pH 5; Suhu: 25 °C | (1) ACD |
| Koc | 4620 | pH 6; Suhu: 25 °C | (1) ACD |
| Harta | Nilai | kaayaan | Sumber |
| Koc | 4620 | pH 7; Suhu: 25 °C | (1) ACD |
| Koc | 4610 | pH 8; Suhu: 25 °C | (1) ACD |
| Koc | 4510 | pH 9; Suhu: 25 °C | (1) ACD |
| Koc | 3740 | pH 10; Suhu: 25 °C | (1) ACD |
| logD | 4.15 | pH 1; Suhu: 25 °C | (1) ACD |
| logD | 4.20 | pH 2; Suhu: 25 °C | (1) ACD |
| logD | 4.20 | pH 3; Suhu: 25 °C | (1) ACD |
| logD | 4.20 | pH 4; Suhu: 25 °C | (1) ACD |
| logD | 4.21 | pH 5; Suhu: 25 °C | (1) ACD |
| logD | 4.21 | pH 6; Suhu: 25 °C | (1) ACD |
| logD | 4.20 | pH 7; Suhu: 25 °C | (1) ACD |
| logD | 4.20 | pH 8; Suhu: 25 °C | (1) ACD |
| logD | 4.19 | pH 9; Suhu: 25 °C | (1) ACD |
| logD | 4.11 | pH 10; Suhu: 25 °C | (1) ACD |
| logP | 4.206±0.767 | Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Massa | 1,7 x 10-4 g/L | Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 2,0 x 10-4 g/L | pH 1; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,7 x 10-4 g/L | pH 2; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,7 x 10-4 g/L | pH 3; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,7 x 10-4 g/L | pH 4; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,7 x 10-4 g/L | pH 5; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,7 x 10-4 g/L | pH 6; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,7 x 10-4 g/L | pH 7; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,7 x 10-4 g/L | pH 8; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,7 x 10-4 g/L | pH 9; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 2,1 x 10-4 g/L | pH 10; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,7 x 10-4 g/L | Cai Unbuffered pH 7,00; Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Molar | 2,9 x 10-7 mol / L | Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 3,3 x 10-7 mol / L | pH 1; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,9 x 10-7 mol / L | pH 2; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,9 x 10-7 mol / L | pH 3; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,9 x 10-7 mol / L | pH 4; Suhu: 25 °C | (1) ACD |
| Harta | Nilai | kaayaan | Sumber |
| Kalarutan molar | 2,9 x 10-7 mol / L | pH 5; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,9 x 10-7 mol / L | pH 6; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,9 x 10-7 mol / L | pH 7; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,9 x 10-7 mol / L | pH 8; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,9 x 10-7 mol / L | pH 9; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 3,5 x 10-7 mol / L | pH 10; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,9 x 10-7 mol / L | Cai Unbuffered pH 7,00; Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 601.69 | ||
| pKa | 10,63±0,46 | Suhu Paling Asam: 25 °C | (1) ACD |
| pKa | 0,13 ± 0,50 | Suhu Dasar: 25 °C | (1) ACD |
| Tekanan uap | 0 Torr | Suhu: 25 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kapadetan
| Harta | Nilai | kaayaan | Sumber |
| Kapadetan | 1,276±0,06 g/cm3 | Suhu: 20 °C; Pencét: 760 Torr | (1) ACD |
| Volume Molar | 471,2±3,0 cm3/mol | Suhu: 20 °C; Pencét: 760 Torr | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Harta | Nilai | kaayaan | Sumber |
| Bébas Rotatable Beungkeut | 15 | (1) ACD | |
| H Akséptor | 11 | (1) ACD | |
| H Donor | 7 | (1) ACD | |
| H Donor / Akséptor Jumlah | 18 | (1) ACD | |
| logP | 4.206±0.767 | Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 601.69 |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktur Patali
| Harta | Nilai | kaayaan | Sumber |
| Wewengkon Permukaan Polar | 172 A2 | (1) ACD | |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Termal
| Harta | Nilai | kaayaan | Sumber |
| Titik didih | 914,2±65,0 °C | Pencét: 760 Torr | (1) ACD |
| Éntalpi Nguap | 139,25±3,0 kJ/mol | Pencét: 760 Torr | (1) ACD |
| Titik kaingetan | 506,7±34,3 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spéktra sadia
1H NMR
13C NMR
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