N3-cyclohexyl-1-cyclopentyl-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 574765
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(C)C)C(=O)NC1CCCCC1
• Canonical SMILES: CC(NC(=O)c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CCCC1)C
• InChI: InChI=1S/C21H31N3O3/c1-14(2)22-20(26)17-12-24(16-10-6-7-11-16)13-18(19(17)25)21(27)23-15-8-4-3-5-9-15/h12-16H,3-11H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: ZYQXDUKASFOVIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclohexyl-1-cyclopentyl-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclohexyl-1-cyclopentyl-N5-isopropyl-4-oxopyridine-3,5-dicarboxamide
• 别名: N-cyclohexyl-1-cyclopentyl-N'-isopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.037914
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5921075
• LogD (pH = 7.4): 2.592108
• Log P: 2.592108
• 摩尔折射率: 105.0923 cm^3
• 极化性: 40.373936 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.67
• LOG S: -6.19
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 4