1-ethyl-4,6-dimethyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 828220
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)NCC1CCN(C1)CC(C)C)C
• InChI: InChI=1S/C19H31N3O2/c1-6-22-15(5)9-14(4)17(19(22)24)18(23)20-10-16-7-8-21(12-16)11-13(2)3/h9,13,16H,6-8,10-12H2,1-5H3,(H,20,23)
• InChIKey: KQGPYXVHHMBUOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4,6-dimethyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-4,6-dimethyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-2-oxopyridine-3-carboxamide
• 别名: 1-ethyl-N-[(1-isobutylpyrrolidin-3-yl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.684286
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0807781
• LogD (pH = 7.4): -1.140009
• Log P: 1.3754545
• 摩尔折射率: 99.8984 cm^3
• 极化性: 37.725883 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: 2.14
• LOG S: -3.46
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6