(3S,4R)-4-(3-methoxyphenyl)-1-{[3-(methylsulfanyl)phenyl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 578356
• 分子式: C20H23NO3S
• 平均质量: 357.46652
• 单一同位素质量: 357.1398646
• SMILES: [C@@H]1([C@H](c2cc(OC)ccc2)CN(C1)Cc1cc(SC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1cccc(c1)SC
• InChI: InChI=1S/C20H23NO3S/c1-24-16-7-4-6-15(10-16)18-12-21(13-19(18)20(22)23)11-14-5-3-8-17(9-14)25-2/h3-10,18-19H,11-13H2,1-2H3,(H,22,23)/t18-,19+/m0/s1
• InChIKey: SXWBQNMZHWWHIQ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-methoxyphenyl)-1-{[3-(methylsulfanyl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-methoxyphenyl)-1-{[3-(methylsulfanyl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-methoxyphenyl)-1-[3-(methylthio)benzyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2346346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.93626106
• LogD (pH = 7.4): 0.9343144
• Log P: 0.937487
• 摩尔折射率: 102.0163 cm^3
• 极化性: 39.676216 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.46
• LOG S: -6.83
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6