(2R)-1-[(2S)-6-amino-2-{[(1R)-1-carboxy-3-phenylpropyl]amino}hexanoyl]pyrrolidine-2-carboxylic acid sodium

• ChemBase编号: 172345
• 分子式: C21H31N3NaO5
• 平均质量: 428.47771
• 单一同位素质量: 428.21614039
• SMILES: c1ccccc1CC[C@@H](N[C@H](C(=O)N1[C@H](CCC1)C(=O)O)CCCCN)C(=O)O.[Na]
• Canonical SMILES: NCCCC[C@@H](C(=O)N1CCC[C@@H]1C(=O)O)N[C@@H](C(=O)O)CCc1ccccc1.[Na]
• InChI: InChI=1S/C21H31N3O5.Na/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15;/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29);/t16-,17+,18+;/m0./s1
• InChIKey: YIQJJOKNXHVFQD-QQBJDQAASA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-[(2S)-6-amino-2-{[(1R)-1-carboxy-3-phenylpropyl]amino}hexanoyl]pyrrolidine-2-carboxylic acid sodium
• IUPAC传统名: (2R)-1-[(2S)-6-amino-2-{[(1R)-1-carboxy-3-phenylpropyl]amino}hexanoyl]pyrrolidine-2-carboxylic acid sodium
• 别名: (R)-1-[N2-(1-Carboxy-3-phenylpropyl)-L-lysyl]L-proline Sodium; N2-[(1R)-1-Carboxy-3-phenylpropyl)-L-lysyl]L-proline Sodium; (R)-Lisinopril Sodium Salt

登记号

• PubChem SID: 164228255
• PubChem CID: 71749820

理论计算性质

• Acid pKa: 3.1725657
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -3.1054642
• LogD (pH = 7.4): -3.1834292
• Log P: -3.1026032
• 摩尔折射率: 107.3691 cm^3
• 极化性: 42.540714 Å^3
• 极化表面积: 132.96 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; Water
• 外观: White Solid
• 熔点: 171-174°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - L468980

R,S,S-Isomer of Lisinopril (L468985).

参考文献

• Goa, K.L., et al.: Drugs, 52, 564 (1996)
• Chaturvedi, N., et al.: Lancet, 351, 28 (1998)