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

• ChemBase编号: 498143
• 分子式: C19H20FNO4S
• 平均质量: 377.4298032
• 单一同位素质量: 377.10970735
• SMILES: [C@@H]1([C@H](c2cc(F)ccc2)CN(C1)Cc1ccc(S(=O)(=O)C)cc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C19H20FNO4S/c1-26(24,25)16-7-5-13(6-8-16)10-21-11-17(18(12-21)19(22)23)14-3-2-4-15(20)9-14/h2-9,17-18H,10-12H2,1H3,(H,22,23)/t17-,18+/m0/s1
• InChIKey: ABDKLPKDCIVXKB-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.955164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.49621156
• LogD (pH = 7.4): -0.86214375
• Log P: -0.49200264
• 摩尔折射率: 97.0142 cm^3
• 极化性: 37.954853 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: 1.39
• LOG S: -5.21
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 5