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

• ChemBase编号: 660282
• 分子式: C27H38N4O3
• 平均质量: 466.61562
• 单一同位素质量: 466.2943911
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCc1ncccc1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1)C
• InChI: InChI=1S/C27H38N4O3/c1-3-4-17-30(2)27(34)24-20-31(18-15-21-12-10-11-16-28-21)19-23(25(24)32)26(33)29-22-13-8-6-5-7-9-14-22/h10-12,16,19-20,22H,3-9,13-15,17-18H2,1-2H3,(H,29,33)
• InChIKey: VAGFINIWTCBPJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.138475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.69359
• LogD (pH = 7.4): 3.725596
• Log P: 3.7260208
• 摩尔折射率: 134.1169 cm^3
• 极化性: 51.55381 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -6.91
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7