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

• ChemBase编号: 844819
• 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)CC(C)C)C(=O)NCC1(O)CCCCC1)C(=O)NC(C)C
• Canonical SMILES: CC(Cn1cc(C(=O)NCC2(O)CCCCC2)c(=O)c(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C21H33N3O4/c1-14(2)10-24-11-16(18(25)17(12-24)20(27)23-15(3)4)19(26)22-13-21(28)8-6-5-7-9-21/h11-12,14-15,28H,5-10,13H2,1-4H3,(H,22,26)(H,23,27)
• InChIKey: XODRDLAGKVMJRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.296142
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7153755
• 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: -5.95
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 5