(3S,4R)-1-[2-(dimethylamino)benzoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 481123
• 分子式: C20H21FN2O3
• 平均质量: 356.3907432
• 单一同位素质量: 356.15362076
• SMILES: N1(C(=O)c2c(N(C)C)cccc2)C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C20H21FN2O3/c1-22(2)18-6-4-3-5-15(18)19(24)23-11-16(17(12-23)20(25)26)13-7-9-14(21)10-8-13/h3-10,16-17H,11-12H2,1-2H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: PUJQHMIJIYFCHZ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(dimethylamino)benzoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(dimethylamino)benzoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[2-(dimethylamino)benzoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3188615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5844718
• LogD (pH = 7.4): -0.15415569
• Log P: 2.6828287
• 摩尔折射率: 97.7683 cm^3
• 极化性: 36.258278 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.42
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4