ethyl (3S)-2-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

• ChemBase编号: 177273
• 分子式: C27H34N2O5
• 平均质量: 466.56926
• 单一同位素质量: 466.2467722
• SMILES: c1ccc2c(c1)C[C@H](N(C2)C(=O)[C@@H](N[C@H](C(=O)OCC)CCc1ccccc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@@H](N[C@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)OCC)C)CCc1ccccc1
• InChI: InChI=1S/C27H34N2O5/c1-4-33-26(31)23(16-15-20-11-7-6-8-12-20)28-19(3)25(30)29-18-22-14-10-9-13-21(22)17-24(29)27(32)34-5-2/h6-14,19,23-24,28H,4-5,15-18H2,1-3H3/t19-,23-,24-/m0/s1
• InChIKey: DRKDCOUMTGAAKG-IGKWTDBASA-N

名称和登记号

名称

• IUPAC标准名: ethyl (3S)-2-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
• IUPAC传统名: ethyl (3S)-2-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
• 别名: [3S-[2[R*(R*)],3R*]]-2-[2-[[1-(Ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic Acid Ethyl Ester (2Z)-2-Butenedioate; Quinapril Ethyl Ester Maleic Acid Salt

登记号

• CAS号: 103733-36-4
• PubChem SID: 164233183
• PubChem CID: 71751931

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.929924
• LogD (pH = 7.4): 4.0989823
• Log P: 4.1016264
• 摩尔折射率: 129.4735 cm^3
• 极化性: 51.077904 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 117-119°C

安全信息

• 保存条件: Hygroscopic, Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - Q670015

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

参考文献

• Klutchko, S. et al.: J. Med. Chem., 29, 1953 (1986)