N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 782060
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCC(c1c(F)cccc1)N1CCCC1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCC(c1ccccc1F)N1CCCC1
• InChI: InChI=1S/C20H24FN3O2/c1-13-11-14(2)23-20(26)18(13)19(25)22-12-17(24-9-5-6-10-24)15-7-3-4-8-16(15)21/h3-4,7-8,11,17H,5-6,9-10,12H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: SHYZPIMCNKGBDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.035025
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3329175
• LogD (pH = 7.4): 1.3628933
• Log P: 1.8176565
• 摩尔折射率: 100.9989 cm^3
• 极化性: 37.772667 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.6
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5