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

• ChemBase编号: 735229
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: c1(c(=O)cc([nH]c1)C)C(=O)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1c[nH]c(cc1=O)C)C
• InChI: InChI=1S/C16H25N3O2/c1-11(2)9-19-5-4-13(10-19)7-18-16(21)14-8-17-12(3)6-15(14)20/h6,8,11,13H,4-5,7,9-10H2,1-3H3,(H,17,20)(H,18,21)
• InChIKey: OXAOYBMWCRGANB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.133127
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5027957
• LogD (pH = 7.4): -1.0490783
• Log P: 0.80849904
• 摩尔折射率: 85.5422 cm^3
• 极化性: 32.202335 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: 0.26
• LOG S: -2.86
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5