(3S,4R)-4-(4-fluorophenyl)-1-(1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 314345
• 分子式: C20H21FN2O4
• 平均质量: 372.3901432
• 单一同位素质量: 372.14853538
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1C[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)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C20H21FN2O4/c1-11-8-12(2)22(3)18(24)17(11)19(25)23-9-15(16(10-23)20(26)27)13-4-6-14(21)7-5-13/h4-8,15-16H,9-10H2,1-3H3,(H,26,27)/t15-,16+/m0/s1
• InChIKey: FPBNVDCYPDRUCS-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2019506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.022703812
• LogD (pH = 7.4): -1.692582
• Log P: 1.3395528
• 摩尔折射率: 99.1429 cm^3
• 极化性: 36.831448 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.28
• 极化表面积: 79.61 Å^2
• 可自由旋转的化学键: 3