(2S,3S,4S,5R,6S)-6-({2-[(3S)-3-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

• ChemBase编号: 161119
• 分子式: C30H36N2O11
• 平均质量: 600.61364
• 单一同位素质量: 600.23190998
• SMILES: c1ccccc1CC[C@H](N[C@H]1CCc2c(N(C1=O)CC(=O)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)O)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@@H](N[C@H]1CCc2c(N(C1=O)CC(=O)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)cccc2)CCc1ccccc1
• InChI: InChI=1S/C30H36N2O11/c1-2-41-29(40)20(14-12-17-8-4-3-5-9-17)31-19-15-13-18-10-6-7-11-21(18)32(27(19)37)16-22(33)42-30-25(36)23(34)24(35)26(43-30)28(38)39/h3-11,19-20,23-26,30-31,34-36H,2,12-16H2,1H3,(H,38,39)/t19-,20-,23-,24-,25+,26-,30+/m0/s1
• InChIKey: YPGLPVMXYOHXMT-PSOMMEEJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R,6S)-6-({2-[(3S)-3-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
• IUPAC传统名: (2S,3S,4S,5R,6S)-6-({2-[(3S)-3-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
• 别名: Benazepril Acyl-β-D-glucuronide

登记号

• PubChem SID: 162255254
• PubChem CID: 71313621

理论计算性质

• Acid pKa: 2.7011774
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): -1.1414344
• LogD (pH = 7.4): -2.0048819
• Log P: -0.8262014
• 摩尔折射率: 147.5265 cm^3
• 极化性: 59.100716 Å^3
• 极化表面积: 192.16 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Ethanol; Methanol; Water
• 外观: Off-White to Pale Yellow Solid
• 熔点: 122-124°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - B119755

Used as an antihypertensive.This compound is very unstable in solution and will hydrolyze readily to give benazapril.