(3R)-2-[(2S)-2-{[(2S)-1-oxo-4-phenyl-1-(propan-2-yloxy)butan-2-yl]amino}propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase编号: 166228
• 分子式: C26H32N2O5
• 平均质量: 452.54268
• 单一同位素质量: 452.23112213
• SMILES: c1ccc2c(c1)C[C@@H](N(C2)C(=O)[C@@H](N[C@H](C(=O)OC(C)C)CCc1ccccc1)C)C(=O)O
• Canonical SMILES: CC(OC(=O)[C@@H](N[C@H](C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O)C)CCc1ccccc1)C
• InChI: InChI=1S/C26H32N2O5/c1-17(2)33-26(32)22(14-13-19-9-5-4-6-10-19)27-18(3)24(29)28-16-21-12-8-7-11-20(21)15-23(28)25(30)31/h4-12,17-18,22-23,27H,13-16H2,1-3H3,(H,30,31)/t18-,22-,23+/m0/s1
• InChIKey: AENRMBPCEXBKLS-OFAXGOBFSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-2-[(2S)-2-{[(2S)-1-oxo-4-phenyl-1-(propan-2-yloxy)butan-2-yl]amino}propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC传统名: (3R)-2-[(2S)-2-{[(2S)-1-isopropoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• 别名: (3S)-3,4-Dihydro-2-[(2S)-2-[[(1S)-1-[(1-methylethoxy)carbonyl]-3-phenylpropyl]amino]-1-oxopropyl]-3(1H)-isoquinolinecarboxylic Acid; O-Desethyl-O-isopropyl Quinapril

登记号

• CAS号: 955034-25-0
• PubChem SID: 162260361
• PubChem CID: 71315637

理论计算性质

• Acid pKa: 3.7003403
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.100904
• LogD (pH = 7.4): 0.73145
• Log P: 2.3808942
• 摩尔折射率: 124.3746 cm^3
• 极化性: 48.9853 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D289375

An impurity of Quinapril (Q670000), an angiotensin converting enzyme (ACE) inhibitor.

参考文献

• Shinde, V. et al.: Rap. Comm. Mass Spec., 21, 3156 (2007)