N3-[(1-hydroxycyclohexyl)methyl]-N5-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 684449
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC(C)C)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)NCC1(O)CCCCC1)C(C)C)C
• InChI: InChI=1S/C21H33N3O4/c1-14(2)10-22-19(26)16-11-24(15(3)4)12-17(18(16)25)20(27)23-13-21(28)8-6-5-7-9-21/h11-12,14-15,28H,5-10,13H2,1-4H3,(H,22,26)(H,23,27)
• InChIKey: UIFPDILRIXSUSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(1-hydroxycyclohexyl)methyl]-N5-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[(1-hydroxycyclohexyl)methyl]-1-isopropyl-N5-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-[(1-hydroxycyclohexyl)methyl]-N'-isobutyl-1-isopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.306898
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7153754
• LogD (pH = 7.4): 1.715376
• Log P: 1.715376
• 摩尔折射率: 108.6052 cm^3
• 极化性: 41.73602 Å^3
• 极化表面积: 98.74 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: 3
• Log P: 1.08
• LOG S: -6.13
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 5