(3S,4R)-4-(3-fluorophenyl)-1-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 816383
• 分子式: C20H21FN2O4
• 平均质量: 372.3901432
• 单一同位素质量: 372.14853538
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2cc(F)ccc2)C(=O)O)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C20H21FN2O4/c1-11(2)17-7-6-14(18(24)22-17)19(25)23-9-15(16(10-23)20(26)27)12-4-3-5-13(21)8-12/h3-8,11,15-16H,9-10H2,1-2H3,(H,22,24)(H,26,27)/t15-,16+/m0/s1
• InChIKey: DASXYPZWZFJGJU-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-(6-isopropyl-2-oxo-1H-pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-[(6-isopropyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.068158
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3158388
• LogD (pH = 7.4): -1.3588696
• Log P: 1.7600106
• 摩尔折射率: 98.9598 cm^3
• 极化性: 36.831436 Å^3
• 极化表面积: 86.71 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: 2
• Log P: 1.54
• LOG S: -3.23
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 4