(3S,4R)-1-[(4-methanesulfonylphenyl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 473537
• 分子式: C20H23NO4S
• 平均质量: 373.46592
• 单一同位素质量: 373.13477922
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)Cc1ccc(S(=O)(=O)C)cc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C20H23NO4S/c1-14-5-3-4-6-17(14)18-12-21(13-19(18)20(22)23)11-15-7-9-16(10-8-15)26(2,24)25/h3-10,18-19H,11-13H2,1-2H3,(H,22,23)/t18-,19+/m0/s1
• InChIKey: SAEOHBQHSMINJS-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(4-methanesulfonylphenyl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(4-methanesulfonylphenyl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methylphenyl)-1-[4-(methylsulfonyl)benzyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1232922
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1603903
• LogD (pH = 7.4): -0.29064274
• Log P: -0.16223031
• 摩尔折射率: 101.839 cm^3
• 极化性: 40.01956 Å^3
• 极化表面积: 74.68 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: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -5.53
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 5