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

• ChemBase编号: 482330
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: c1(C(=O)N(CC2CN(CC(C)C)CC2)C)c[nH]c(=O)cc1
• Canonical SMILES: CC(CN1CCC(C1)CN(C(=O)c1ccc(=O)[nH]c1)C)C
• InChI: InChI=1S/C16H25N3O2/c1-12(2)9-19-7-6-13(11-19)10-18(3)16(21)14-4-5-15(20)17-8-14/h4-5,8,12-13H,6-7,9-11H2,1-3H3,(H,17,20)
• InChIKey: GAPFLQYXWFUEKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.676853
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0333476
• LogD (pH = 7.4): -2.0780742
• Log P: 0.062660895
• 摩尔折射率: 84.9736 cm^3
• 极化性: 32.202335 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 0.17
• LOG S: -2.78
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5