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

• ChemBase编号: 124978
• 分子式: C25H31ClN2O5
• 平均质量: 474.97704
• 单一同位素质量: 474.19214978
• SMILES: N1(C(=O)C(N[C@H](C(=O)OCC)CCc2ccccc2)C)C(Cc2c(C1)cccc2)C(=O)O.Cl
• Canonical SMILES: CCOC(=O)[C@@H](NC(C(=O)N1Cc2ccccc2CC1C(=O)O)C)CCc1ccccc1.Cl
• InChI: InChI=1S/C25H30N2O5.ClH/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30;/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30);1H/t17?,21-,22?;/m0./s1
• InChIKey: IBBLRJGOOANPTQ-RZIUUCJASA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride
• IUPAC传统名: 2-(2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride; 2-(2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid hydrochloride
• 别名: Accupril; Accuprin; Accupro; Accuretic; Acequin; Acupril; Quinazil; Quinapril Hydrochloride; 2-(2-(((S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride

登记号

• CAS号: 82586-55-8
• PubChem SID: 162219331
• PubChem CID: 51052076

理论计算性质

• Acid pKa: 3.7003553
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6842206
• LogD (pH = 7.4): 0.31489024
• Log P: 1.9639356
• 摩尔折射率: 119.9558 cm^3
• 极化性: 47.146 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

分子性质

药理学性质

• 生物活性机理: Angiotensin converting enzyme inhibitor

产品相关信息

• 成盐信息: HCl
• 应用领域: Antihypertensive agent

参考文献

• Klutchko, S. et al., J. Med. Chem., 1986, 29, 1953, (synth, pharmacol)
• Saynavalammi, P. et al., J. Pharmacol. Exp. Ther., 1986, 237, 246, (pharmacol)
• Hengy, H. et al., J. Liq. Chromatogr., 1988, 11, 517, (hplc)
• Kaplan, H.R. et al., Angiology, 1989, 40, 335, (tox, exp)
• Frank, G.J. et al., J. Cardiovasc. Pharmacol., 1990, 15, S14, (Quinapril)
• Wadworth, A.N. et al., Drugs, 1991, 41, 378, (rev)
• Dostal, L.A. et al., Fundam. Appl. Toxicol., 1991, 17, 684, (reprod tox)
• Materson, B.J., Am. J. Cardiol., 1992, 69, 46C, (tox)
• Zagermann, P., Pharm. Ztg., 1992, 137, 35; 39, (rev)
• Begg, E.J. et al., Br. J. Clin. Pharmacol., 1994, 37, 302, (pharmacokinet, human)
• Plosker, G.L. et al., Drugs, 1994, 48, 227, (rev)
• Negwer, M., Organic-Chemical Drugs and their Synonyms, 7th edn., Akademie-Verlag, 1994, 10165, (synonyms)
• ACE Inhibitors: Current Use and Future Prospects, (Ed. Schachter, M.), M. Dunitz, 1995, (pharmacol, use, rev)
• Martindale, The Extra Pharmacopoeia, 32nd edn., Pharmaceutical Press, 1999, 938