1-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-5-(pyrrolidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 849666
• 分子式: C27H35N3O5
• 平均质量: 481.5839
• 单一同位素质量: 481.25767124
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCCc1cc(c(cc1)OC)OC)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(CCNC(=O)c2cn(cc(c2=O)C(=O)N2CCCC2)C2CCCCC2)ccc1OC
• InChI: InChI=1S/C27H35N3O5/c1-34-23-11-10-19(16-24(23)35-2)12-13-28-26(32)21-17-30(20-8-4-3-5-9-20)18-22(25(21)31)27(33)29-14-6-7-15-29/h10-11,16-18,20H,3-9,12-15H2,1-2H3,(H,28,32)
• InChIKey: BXIZSXRHNODXTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.163637
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7912881
• LogD (pH = 7.4): 2.7912886
• Log P: 2.7912886
• 摩尔折射率: 134.2434 cm^3
• 极化性: 51.32876 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -6.45
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 6