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

• ChemBase编号: 439913
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(CC)C)C(=O)NC1CCCCC1
• Canonical SMILES: CCC(NC(=O)c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CCCC1)C
• InChI: InChI=1S/C22H33N3O3/c1-3-15(2)23-21(27)18-13-25(17-11-7-8-12-17)14-19(20(18)26)22(28)24-16-9-5-4-6-10-16/h13-17H,3-12H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: XFSLFGCSVYGNQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.066901
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1146297
• LogD (pH = 7.4): 3.1146305
• Log P: 3.1146305
• 摩尔折射率: 109.6163 cm^3
• 极化性: 42.212376 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -6.55
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5