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

• ChemBase编号: 582052
• 分子式: C23H36N4O3
• 平均质量: 416.55694
• 单一同位素质量: 416.27874103
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCCCC)C(=O)N1CC(CC1)N(C)C
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)N1CCC(C1)N(C)C)C1CCCCC1
• InChI: InChI=1S/C23H36N4O3/c1-4-5-12-24-22(29)19-15-27(17-9-7-6-8-10-17)16-20(21(19)28)23(30)26-13-11-18(14-26)25(2)3/h15-18H,4-14H2,1-3H3,(H,24,29)
• InChIKey: UONKOPXWKBKQEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3199835
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5827453
• LogD (pH = 7.4): 1.1893314
• Log P: 1.9784447
• 摩尔折射率: 118.8677 cm^3
• 极化性: 45.57979 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: 1.16
• LOG S: -4.55
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 4