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

• ChemBase编号: 171539
• 分子式: C20H28ClN3O6
• 平均质量: 441.90582
• 单一同位素质量: 441.16666331
• SMILES: Cl.c1(CC[C@H](N[C@H](C(=O)N2[C@@H](CN(C2=O)C)C(=O)O)C)C(=O)OCC)ccccc1
• Canonical SMILES: CCOC(=O)[C@@H](N[C@H](C(=O)N1C(=O)N(C[C@H]1C(=O)O)C)C)CCc1ccccc1.Cl
• InChI: InChI=1S/C20H27N3O6.ClH/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28;/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26);1H/t13-,15-,16-;/m0./s1
• InChIKey: LSLQGMMMRMDXHN-GEUPQXMHSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid hydrochloride
• IUPAC传统名: imidapril hydrochloride
• 别名: (4S)-3-[(2S)-2-[[(1S)-1-(Ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1-methyl-2-oxo-4-imidazolidinecarboxylic Acid Hydrochloride; Imidapril Hydrochloride

登记号

• CAS号: 89371-37-9
• PubChem SID: 164227449
• PubChem CID: 5485193

理论计算性质

• Acid pKa: 3.49404
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5581398
• LogD (pH = 7.4): -1.8135221
• Log P: -0.23491833
• 摩尔折射率: 103.2039 cm^3
• 极化性: 40.69094 Å^3
• 极化表面积: 116.25 Å^2
• 可自由旋转的化学键: 10
• 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: 195-197°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - I275040

Angiotensin converting enzyme (ACE) inhibitor. Antihypertensive.

参考文献

• Demolis, P., et al.: Fundam. Clin. Pharmacol., 8, 80 (1994)
• Vandenburg, M.J., et al.: Br. J. Clin. Pharmacol., 37, 265 (1994)