prop-2-en-1-yl (3S,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-carboxylate

• ChemBase编号: 161129
• 分子式: C33H40N2O11
• 平均质量: 640.6775
• 单一同位素质量: 640.26321011
• SMILES: C1[C@@H](C(=O)N(c2c(C1)cccc2)CC(=O)O[C@H]1C(C([C@@H](C(O1)C(=O)OCC=C)O)O)O)N[C@@H](CCc1ccccc1)C(=O)OCC
• Canonical SMILES: C=CCOC(=O)C1O[C@@H](OC(=O)CN2C(=O)[C@H](CCc3c2cccc3)N[C@H](C(=O)OCC)CCc2ccccc2)C(C([C@@H]1O)O)O
• InChI: InChI=1S/C33H40N2O11/c1-3-18-44-32(42)29-27(38)26(37)28(39)33(46-29)45-25(36)19-35-24-13-9-8-12-21(24)15-17-22(30(35)40)34-23(31(41)43-4-2)16-14-20-10-6-5-7-11-20/h3,5-13,22-23,26-29,33-34,37-39H,1,4,14-19H2,2H3/t22-,23-,26?,27-,28?,29?,33+/m0/s1
• InChIKey: BMWCTLQWEGJPMU-WNBRYHPESA-N

名称和登记号

名称

• IUPAC标准名: prop-2-en-1-yl (3S,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-carboxylate
• IUPAC传统名: prop-2-en-1-yl (3S,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-carboxylate
• 别名: Benazepril Acyl-β-D-glucuronide Allyl Ester

登记号

• PubChem SID: 162255264
• PubChem CID: 71313628

理论计算性质

• Acid pKa: 12.161957
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): 2.1055112
• LogD (pH = 7.4): 2.333711
• Log P: 2.3375645
• 摩尔折射率: 161.4583 cm^3
• 极化性: 64.58321 Å^3
• 极化表面积: 181.16 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Pale Yellow Solid

详细说明

Toronto Research Chemicals - B119780

Intermediate for the synthesis of Benazepril Acyl-β-D-glucuronide.