N3-cyclohexyl-1-(2-methylpropyl)-4-oxo-N5-[(3S)-2-oxoazepan-3-yl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 523088
• 分子式: C23H34N4O4
• 平均质量: 430.54046
• 单一同位素质量: 430.25800559
• SMILES: c1(c(=O)c(C(=O)NC2CCCCC2)cn(c1)CC(C)C)C(=O)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NC2CCCCC2)c(=O)c(c1)C(=O)N[C@H]1CCCCNC1=O)C
• InChI: InChI=1S/C23H34N4O4/c1-15(2)12-27-13-17(21(29)25-16-8-4-3-5-9-16)20(28)18(14-27)22(30)26-19-10-6-7-11-24-23(19)31/h13-16,19H,3-12H2,1-2H3,(H,24,31)(H,25,29)(H,26,30)/t19-/m0/s1
• InChIKey: CNCDRGGPTHZEKS-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclohexyl-1-(2-methylpropyl)-4-oxo-N5-[(3S)-2-oxoazepan-3-yl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclohexyl-1-(2-methylpropyl)-4-oxo-N5-[(3S)-2-oxoazepan-3-yl]pyridine-3,5-dicarboxamide
• 别名: N-cyclohexyl-1-isobutyl-4-oxo-N'-[(3S)-2-oxo-3-azepanyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 12.5106
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.665365
• LogD (pH = 7.4): 1.6653626
• Log P: 1.6653656
• 摩尔折射率: 117.9467 cm^3
• 极化性: 45.29263 Å^3
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.03
• LOG S: -4.5
• 极化表面积: 109.3 Å^2
• 可自由旋转的化学键: 5