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

• ChemBase编号: 832151
• 分子式: C25H38N4O3
• 平均质量: 442.59422
• 单一同位素质量: 442.2943911
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCC1CCCCC1)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C1CC1)CC
• InChI: InChI=1S/C25H38N4O3/c1-3-27(4-2)20-12-13-28(15-20)25(32)22-17-29(19-10-11-19)16-21(23(22)30)24(31)26-14-18-8-6-5-7-9-18/h16-20H,3-15H2,1-2H3,(H,26,31)
• InChIKey: XLGDSXDFEWWTMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.23283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8506238
• LogD (pH = 7.4): 0.86508745
• Log P: 2.1487389
• 摩尔折射率: 126.4333 cm^3
• 极化性: 48.533424 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -4.75
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5