(3S,5S,6S)-6-[(2S,3aS,6aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-octahydrocyclopenta[b]pyrrole-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

• ChemBase编号: 177347
• 分子式: C29H40N2O11
• 平均质量: 592.6347
• 单一同位素质量: 592.26321011
• 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)O)CCC2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@@H](N[C@H](C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(=O)O[C@@H]1OC(C(=O)O)[C@H](C([C@H]1O)O)O)C)CCc1ccccc1
• InChI: InChI=1S/C29H40N2O11/c1-3-40-27(38)18(13-12-16-8-5-4-6-9-16)30-15(2)25(35)31-19-11-7-10-17(19)14-20(31)28(39)42-29-23(34)21(32)22(33)24(41-29)26(36)37/h4-6,8-9,15,17-24,29-30,32-34H,3,7,10-14H2,1-2H3,(H,36,37)/t15-,17-,18-,19-,20-,21?,22-,23-,24?,29-/m0/s1
• InChIKey: ZJZVWDOXIZGYPD-XHPMATLTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S,6S)-6-[(2S,3aS,6aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-octahydrocyclopenta[b]pyrrole-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• IUPAC传统名: (3S,5S,6S)-6-[(2S,3aS,6aS)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• 别名: 1-[(2S,3aS,6aS)-1-[(2S)-2-[[(1S)-1-(Ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]octahydrocyclopenta[b]pyrrole-2-carboxylate] β-D-Glucopyranuronic Acid; Ramipril Acyl-β-D-glucuronide, ~ 80% By HPLC

登记号

• CAS号: 1357570-21-8
• PubChem SID: 164233257
• PubChem CID: 71751963

理论计算性质

• Acid pKa: 3.13058
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): -1.245252
• LogD (pH = 7.4): -2.3011289
• Log P: -0.85823184
• 摩尔折射率: 143.4854 cm^3
• 极化性: 58.039436 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: DMSO; Methanol Water
• 外观: Pale Yellow Solid
• 熔点: 128-130°C

安全信息

• 保存条件: Hygroscopic, Store under Inert atmosphere -20°C Freezer

详细说明

Toronto Research Chemicals - R111005

A metabolite of Ramipril (R111000). This compound is not stable in an aqueous solution.