(3S,4R)-1-[3-(3-chlorophenyl)propanoyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 434128
• 分子式: C20H19ClFNO3
• 平均质量: 375.8211632
• 单一同位素质量: 375.10374937
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1cc(Cl)ccc1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCc1cccc(c1)Cl
• InChI: InChI=1S/C20H19ClFNO3/c21-15-5-1-3-13(9-15)7-8-19(24)23-11-17(18(12-23)20(25)26)14-4-2-6-16(22)10-14/h1-6,9-10,17-18H,7-8,11-12H2,(H,25,26)/t17-,18+/m0/s1
• InChIKey: AFZNMGLQMOOVTK-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1592407
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.36861
• LogD (pH = 7.4): 0.6651729
• Log P: 3.7259452
• 摩尔折射率: 96.7969 cm^3
• 极化性: 37.221222 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 4.09
• LOG S: -5.43
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5