N3-cyclooctyl-4-oxo-N5-(propan-2-yl)-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 672377
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCc1ncccc1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1)C
• InChI: InChI=1S/C25H34N4O3/c1-18(2)27-24(31)21-16-29(15-13-19-10-8-9-14-26-19)17-22(23(21)30)25(32)28-20-11-6-4-3-5-7-12-20/h8-10,14,16-18,20H,3-7,11-13,15H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: CBEABVOIGCUDKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclooctyl-4-oxo-N5-(propan-2-yl)-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclooctyl-N5-isopropyl-4-oxo-1-[2-(pyridin-2-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: N-cyclooctyl-N'-isopropyl-4-oxo-1-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.784428
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.919398
• LogD (pH = 7.4): 2.9514039
• Log P: 2.9518287
• 摩尔折射率: 124.514 cm^3
• 极化性: 47.87331 Å^3
• 极化表面积: 91.4 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: 2
• Log P: 1.91
• LOG S: -6.7
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6