N-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)-5-(pyrrolidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 412098
• 分子式: C24H35N3O4
• 平均质量: 429.5524
• 单一同位素质量: 429.26275662
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CC1OCCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1cn(CC2CCCO2)cc(c1=O)C(=O)N1CCCC1)NC1CCCCCCC1
• InChI: InChI=1S/C24H35N3O4/c28-22-20(23(29)25-18-9-4-2-1-3-5-10-18)16-26(15-19-11-8-14-31-19)17-21(22)24(30)27-12-6-7-13-27/h16-19H,1-15H2,(H,25,29)
• InChIKey: QGPLIHLIVYFLRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)-5-(pyrrolidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)-5-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide
• 别名: N-cyclooctyl-4-oxo-5-(1-pyrrolidinylcarbonyl)-1-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.299084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4012222
• LogD (pH = 7.4): 2.4012232
• Log P: 2.4012232
• 摩尔折射率: 119.4061 cm^3
• 极化性: 45.874184 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -5.54
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5