(2S,3aR,7aS)-1-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]-octahydro-1H-indole-2-carboxylic acid hydrate

• ChemBase编号: 178802
• 分子式: C22H32N2O6
• 平均质量: 420.49928
• 单一同位素质量: 420.22603675
• SMILES: c1ccccc1CC[C@H](N[C@H](C(=O)N1[C@@H]2[C@@H](C[C@H]1C(=O)O)CCCC2)C)C(=O)O.O
• Canonical SMILES: C[C@@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(=O)O)N[C@H](C(=O)O)CCc1ccccc1.O
• InChI: InChI=1S/C22H30N2O5.H2O/c1-14(23-17(21(26)27)12-11-15-7-3-2-4-8-15)20(25)24-18-10-6-5-9-16(18)13-19(24)22(28)29;/h2-4,7-8,14,16-19,23H,5-6,9-13H2,1H3,(H,26,27)(H,28,29);1H2/t14-,16+,17-,18-,19-;/m0./s1
• InChIKey: RCVUTQVXMHPLKS-CNTNIUBLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3aR,7aS)-1-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]-octahydro-1H-indole-2-carboxylic acid hydrate
• IUPAC传统名: (2S,3aR,7aS)-1-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]-octahydroindole-2-carboxylic acid hydrate
• 别名: (2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-Carboxy-3-phenylpropyl]amino]-1-oxopropyl]octahydro-1H-indole-2-carboxylic Acid Monohydrate; Trandolaprilate Monohydrate; RU-44404; RU 44403; Trandolaprilat Monohydrate

登记号

• CAS号: 951393-55-8
• PubChem SID: 164234712
• PubChem CID: 45040562

理论计算性质

• Acid pKa: 3.126622
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.0577757
• LogD (pH = 7.4): -2.7354684
• Log P: 0.18969378
• 摩尔折射率: 106.2701 cm^3
• 极化性: 42.127018 Å^3
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Off-White to Pale Yellow Solid
• 熔点: 132-134°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - T713520

A metabolite of Trandolapril, an antihypertensive.

参考文献

• Blankley, C.J., et al.: J. Med. Chem., 30, 992 (1987)