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

• ChemBase编号: 585115
• 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)NCCCC)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)N1CCC(C1)N(CC)CC)C1CCCCC1
• InChI: InChI=1S/C25H40N4O3/c1-4-7-14-26-24(31)21-17-29(19-11-9-8-10-12-19)18-22(23(21)30)25(32)28-15-13-20(16-28)27(5-2)6-3/h17-20H,4-16H2,1-3H3,(H,26,31)
• InChIKey: ZUALUTQUDIQADJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-1-cyclohexyl-5-[3-(diethylamino)pyrrolidine-1-carbonyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-butyl-1-cyclohexyl-5-[3-(diethylamino)pyrrolidine-1-carbonyl]-4-oxopyridine-3-carboxamide
• 别名: N-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: 15.3199835
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.30730194
• LogD (pH = 7.4): 1.4084092
• Log P: 2.6920605
• 摩尔折射率: 128.3649 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: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -5.08
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 4