(2R,3S,5S)-3,4,5-trihydroxy-6-[(prop-2-en-1-yloxy)carbonyl]oxan-2-yl (2S,3aS,6aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-octahydrocyclopenta[b]pyrrole-2-carboxylate

• ChemBase编号: 177359
• 分子式: C32H44N2O11
• 平均质量: 632.69856
• 单一同位素质量: 632.29451024
• SMILES: c1ccccc1CC[C@H](N[C@H](C(=O)N1[C@@H]2[C@H](C[C@H]1C(=O)O[C@H]1OC([C@@H](O)C(O)[C@H]1O)C(=O)OCC=C)CCC2)C)C(=O)OCC
• Canonical SMILES: C=CCOC(=O)C1O[C@H](OC(=O)[C@@H]2C[C@H]3[C@@H](N2C(=O)[C@@H](N[C@H](C(=O)OCC)CCc2ccccc2)C)CCC3)[C@@H](C([C@@H]1O)O)O
• InChI: InChI=1S/C32H44N2O11/c1-4-16-43-31(41)27-25(36)24(35)26(37)32(44-27)45-30(40)23-17-20-12-9-13-22(20)34(23)28(38)18(3)33-21(29(39)42-5-2)15-14-19-10-7-6-8-11-19/h4,6-8,10-11,18,20-27,32-33,35-37H,1,5,9,12-17H2,2-3H3/t18-,20-,21-,22-,23-,24?,25-,26-,27?,32+/m0/s1
• InChIKey: JQZQIRYTAQBSMD-RKJSEDAXSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,5S)-3,4,5-trihydroxy-6-[(prop-2-en-1-yloxy)carbonyl]oxan-2-yl (2S,3aS,6aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-octahydrocyclopenta[b]pyrrole-2-carboxylate
• IUPAC传统名: (2R,3S,5S)-3,4,5-trihydroxy-6-[(prop-2-en-1-yloxy)carbonyl]oxan-2-yl (2S,3aS,6aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
• 别名: Ramipril Acyl-α-D-glucuronide Allyl Ester

登记号

• PubChem SID: 164233269
• PubChem CID: 71751971

理论计算性质

• Acid pKa: 12.161948
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): 1.838335
• LogD (pH = 7.4): 2.0074031
• Log P: 2.0100548
• 摩尔折射率: 157.4172 cm^3
• 极化性: 63.51422 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; Methane
• 外观: Pale Yellow Solid