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

• ChemBase编号: 563019
• 分子式: C24H40N4O3
• 平均质量: 432.5994
• 单一同位素质量: 432.31004116
• SMILES: c1(c(=O)c(C(=O)NC(C)(C)C)cn(c1)CCC(C)C)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)NC(C)(C)C)CC
• InChI: InChI=1S/C24H40N4O3/c1-8-27(9-2)18-11-13-28(14-18)23(31)20-16-26(12-10-17(3)4)15-19(21(20)29)22(30)25-24(5,6)7/h15-18H,8-14H2,1-7H3,(H,25,30)
• InChIKey: IHTJGSTWBARQNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -4.39

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.164665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.76559377
• LogD (pH = 7.4): 0.9501174
• Log P: 2.2337687
• 摩尔折射率: 125.7049 cm^3
• 极化性: 48.145256 Å^3
• 极化表面积: 72.96 Å^2