(3S,4R)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 376304
• 分子式: C20H19FN2O4
• 平均质量: 370.3742632
• 单一同位素质量: 370.13288532
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCC(=O)c1ccc(cc1)F)c1ccncc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C20H19FN2O4/c21-15-3-1-14(2-4-15)18(24)5-6-19(25)23-11-16(17(12-23)20(26)27)13-7-9-22-10-8-13/h1-4,7-10,16-17H,5-6,11-12H2,(H,26,27)/t16-,17+/m0/s1
• InChIKey: ZADLIZBRYQVVKS-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6817975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.35142708
• LogD (pH = 7.4): -1.9141506
• Log P: 0.19021538
• 摩尔折射率: 95.2227 cm^3
• 极化性: 36.37586 Å^3
• 极化表面积: 87.57 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: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -1.85
• 极化表面积: 87.57 Å^2
• 可自由旋转的化学键: 6