2-ethoxyethyl N-[(2S,3S)-4-[(2S)-4-[(3aR,8R,8aS)-2-oxo-2H,3H,3aH,8H,8aH-indeno[1,2-d][1,3]oxazol-8-yl]-2-benzyl-3-oxo-2,3-dihydro-1H-pyrrol-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate

• ChemBase编号: 4185
• 分子式: C36H39N3O7
• 平均质量: 625.71076
• 单一同位素质量: 625.2788006
• SMILES: CCOCCOC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)NC=C([C@@H]2[C@@H]3OC(=O)N[C@@H]3c3ccccc23)C1=O
• Canonical SMILES: CCOCCOC(=O)N[C@H]([C@H](C[C@@]1(NC=C(C1=O)[C@H]1c2ccccc2[C@@H]2[C@H]1OC(=O)N2)Cc1ccccc1)O)Cc1ccccc1
• InChI: InChI=1S/C36H39N3O7/c1-2-44-17-18-45-34(42)38-28(19-23-11-5-3-6-12-23)29(40)21-36(20-24-13-7-4-8-14-24)33(41)27(22-37-36)30-25-15-9-10-16-26(25)31-32(30)46-35(43)39-31/h3-16,22,28-32,37,40H,2,17-21H2,1H3,(H,38,42)(H,39,43)/t28-,29-,30+,31+,32-,36-/m0/s1
• InChIKey: CGBRFCVAMLJVEA-ZGURCIGKSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxyethyl N-[(2S,3S)-4-[(2S)-4-[(3aR,8R,8aS)-2-oxo-2H,3H,3aH,8H,8aH-indeno[1,2-d][1,3]oxazol-8-yl]-2-benzyl-3-oxo-2,3-dihydro-1H-pyrrol-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• IUPAC传统名: 2-ethoxyethyl N-[(2S,3S)-4-[(2S)-4-[(3aR,8R,8aS)-2-oxo-3H,3aH,8H,8aH-indeno[1,2-d][1,3]oxazol-8-yl]-2-benzyl-3-oxo-1H-pyrrol-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• 别名: 2-ETHOXYETHYL (2S,3S)-4-((S)-2-BENZYL-3-OXO-4-((3AR,8R,8AS)-2-OXO-3,3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D]OXAZOL-8-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUTAN-2-YLCARBAMATE

登记号

• PubChem SID: 160967617; 46509051
• PubChem CID: 5459358

理论计算性质

JChem

• Acid pKa: 12.2334585
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 4.4561024
• LogD (pH = 7.4): 4.4561534
• Log P: 4.4561596
• 摩尔折射率: 170.5501 cm^3
• 极化性: 66.56763 Å^3
• 极化表面积: 135.22 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 3.09
• LOG S: -5.41
• 溶解度: 2.45e-03 g/l

详细说明

DrugBank - DB04623

Drug information: experimental