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

• ChemBase编号: 778681
• 分子式: C25H40N4O3
• 平均质量: 444.6101
• 单一同位素质量: 444.31004116
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC(C)(C)C)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C1CCCCC1)CC
• InChI: InChI=1S/C25H40N4O3/c1-6-27(7-2)19-13-14-28(15-19)24(32)21-17-29(18-11-9-8-10-12-18)16-20(22(21)30)23(31)26-25(3,4)5/h16-19H,6-15H2,1-5H3,(H,26,31)
• InChIKey: LVCKYZUBUVJRJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.12273
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.57724136
• LogD (pH = 7.4): 1.1384698
• Log P: 2.4221213
• 摩尔折射率: 128.2969 cm^3
• 极化性: 49.25913 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -4.86
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 4