(3S,4R)-4-(3-fluorophenyl)-1-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 749621
• 分子式: C18H17FN2O4
• 平均质量: 344.3369832
• 单一同位素质量: 344.11723525
• SMILES: [C@@H]1([C@@H](CN(C(=O)Cn2c(=O)cccc2)C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C18H17FN2O4/c19-13-5-3-4-12(8-13)14-9-21(10-15(14)18(24)25)17(23)11-20-7-2-1-6-16(20)22/h1-8,14-15H,9-11H2,(H,24,25)/t14-,15+/m0/s1
• InChIKey: KBJRSBCOHNATFO-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-[2-(2-oxopyridin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-[(2-oxopyridin-1(2H)-yl)acetyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.158018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5736362
• LogD (pH = 7.4): -2.2767186
• Log P: 0.78485894
• 摩尔折射率: 89.0521 cm^3
• 极化性: 33.175854 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.59
• 极化表面积: 79.61 Å^2
• 可自由旋转的化学键: 4