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

• ChemBase编号: 570545
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c1(=O)cc(C(=O)NCC(c2c(F)cccc2)N2CCCC2)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCC(c1ccccc1F)N1CCCC1
• InChI: InChI=1S/C20H24FN3O2/c1-2-23-12-9-15(13-19(23)25)20(26)22-14-18(24-10-5-6-11-24)16-7-3-4-8-17(16)21/h3-4,7-9,12-13,18H,2,5-6,10-11,14H2,1H3,(H,22,26)
• InChIKey: HPBKDRICGLWTAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9164295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.35006502
• LogD (pH = 7.4): 1.3458366
• Log P: 1.8005173
• 摩尔折射率: 100.468 cm^3
• 极化性: 37.772667 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.01
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6