5-[3-(diethylamino)pyrrolidine-1-carbonyl]-N-(3-methylbutyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 604392
• 分子式: C24H40N4O3
• 平均质量: 432.5994
• 单一同位素质量: 432.31004116
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCC(C)C)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NCCC(C)C)CC
• InChI: InChI=1S/C24H40N4O3/c1-7-27(8-2)19-10-12-28(14-19)24(31)21-16-26(13-18(5)6)15-20(22(21)29)23(30)25-11-9-17(3)4/h15-19H,7-14H2,1-6H3,(H,25,30)
• InChIKey: NPIGOLMYJOXHAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(diethylamino)pyrrolidine-1-carbonyl]-N-(3-methylbutyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-[3-(diethylamino)pyrrolidine-1-carbonyl]-N-(3-methylbutyl)-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• 别名: 5-{[3-(diethylamino)-1-pyrrolidinyl]carbonyl}-1-isobutyl-N-(3-methylbutyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.3615265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5752502
• LogD (pH = 7.4): 1.140461
• Log P: 2.4241123
• 摩尔折射率: 125.6435 cm^3
• 极化性: 48.145256 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -4.45
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5