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

• ChemBase编号: 766766
• 分子式: C19H19FN2O3
• 平均质量: 342.3641632
• 单一同位素质量: 342.1379707
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1ccncc1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCc1ccncc1
• InChI: InChI=1S/C19H19FN2O3/c20-15-4-2-14(3-5-15)16-11-22(12-17(16)19(24)25)18(23)6-1-13-7-9-21-10-8-13/h2-5,7-10,16-17H,1,6,11-12H2,(H,24,25)/t16-,17+/m0/s1
• InChIKey: GNGHKNMJJVDHOQ-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0209637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5341674
• LogD (pH = 7.4): -1.0851649
• Log P: 0.8261639
• 摩尔折射率: 89.8352 cm^3
• 极化性: 34.44417 Å^3
• 极化表面积: 70.5 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.1
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5