(2S,4R)-1-(2-{[(2-chlorophenyl)methyl]sulfanyl}acetyl)-4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase编号: 391718
• 分子式: C14H16ClNO4S
• 平均质量: 329.79914
• 单一同位素质量: 329.04885668
• SMILES: N1([C@H](C(=O)O)C[C@H](C1)O)C(=O)CSCc1c(Cl)cccc1
• Canonical SMILES: O[C@H]1CN([C@@H](C1)C(=O)O)C(=O)CSCc1ccccc1Cl
• InChI: InChI=1S/C14H16ClNO4S/c15-11-4-2-1-3-9(11)7-21-8-13(18)16-6-10(17)5-12(16)14(19)20/h1-4,10,12,17H,5-8H2,(H,19,20)/t10-,12+/m1/s1
• InChIKey: YNXNESFZPFUQBC-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(2-{[(2-chlorophenyl)methyl]sulfanyl}acetyl)-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-1-(2-{[(2-chlorophenyl)methyl]sulfanyl}acetyl)-4-hydroxypyrrolidine-2-carboxylic acid
• 别名: (2S*,4R*)-1-{[(2-chlorobenzyl)thio]acetyl}-4-hydroxypyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5418422
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.74799573
• LogD (pH = 7.4): -2.1590445
• Log P: 1.2034177
• 摩尔折射率: 80.8949 cm^3
• 极化性: 31.70655 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.62
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 5