N-cyclooctyl-4-oxo-1-[2-(pyridin-2-yl)ethyl]-5-(pyrrolidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 818112
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCc1ncccc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1cn(CCc2ccccn2)cc(c1=O)C(=O)N1CCCC1)NC1CCCCCCC1
• InChI: InChI=1S/C26H34N4O3/c31-24-22(25(32)28-21-11-4-2-1-3-5-12-21)18-29(17-13-20-10-6-7-14-27-20)19-23(24)26(33)30-15-8-9-16-30/h6-7,10,14,18-19,21H,1-5,8-9,11-13,15-17H2,(H,28,32)
• InChIKey: KWYGYUHCHHTLGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-4-oxo-1-[2-(pyridin-2-yl)ethyl]-5-(pyrrolidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclooctyl-4-oxo-1-[2-(pyridin-2-yl)ethyl]-5-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide
• 别名: N-cyclooctyl-4-oxo-1-[2-(2-pyridinyl)ethyl]-5-(1-pyrrolidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.138424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7754884
• LogD (pH = 7.4): 2.8074944
• Log P: 2.8079193
• 摩尔折射率: 127.7843 cm^3
• 极化性: 48.987476 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -6.38
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6