(2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl](2,5,5-2H3)pyrrolidine-2-carboxylic acid

• ChemBase编号: 163608
• 分子式: C9H15NO3S
• 平均质量: 217.2853
• 单一同位素质量: 217.07726435
• SMILES: N1(CCC[C@H]1C(=O)O)C(=O)[C@@H](CS)C
• Canonical SMILES: SC[C@H](C(=O)N1CCC[C@H]1C(=O)O)C
• InChI: InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
• InChIKey: FAKRSMQSSFJEIM-RQJHMYQMSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl](2,5,5-^2H₃)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl](2,5,5-^2H₃)pyrrolidine-2-carboxylic acid
• 别名: (2S)-1-(3-Marcapto-2-methyl-1-oxopionyl]-L-proline-2,5,5-d3; SQ-14225-d3; Captopril-d3

登记号

• PubChem SID: 162257743
• PubChem CID: 71314500

理论计算性质

• Acid pKa: 4.018635
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7646909
• LogD (pH = 7.4): -2.422175
• Log P: 0.72692126
• 摩尔折射率: 54.6349 cm^3
• 极化性: 21.422962 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 103-104°C

详细说明

Toronto Research Chemicals - C175752

Orally active angiotensin-converting enzyme (ACE) inhibitor.

参考文献

• Rubin, B., et al.: Eur. J Pharmacol., 51, 377 (1978)