2-(cyclopentylmethyl)-1-(3-methoxypropyl)-6-methyl-4-oxo-N-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 739564
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: c1(c(n(c(cc1=O)C)CCCOC)CC1CCCC1)C(=O)NCCc1ncccc1
• Canonical SMILES: COCCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C24H33N3O3/c1-18-16-22(28)23(24(29)26-13-11-20-10-5-6-12-25-20)21(17-19-8-3-4-9-19)27(18)14-7-15-30-2/h5-6,10,12,16,19H,3-4,7-9,11,13-15,17H2,1-2H3,(H,26,29)
• InChIKey: WYXDBEUFAPRWDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-1-(3-methoxypropyl)-6-methyl-4-oxo-N-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-(cyclopentylmethyl)-1-(3-methoxypropyl)-6-methyl-4-oxo-N-[2-(pyridin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 2-(cyclopentylmethyl)-1-(3-methoxypropyl)-6-methyl-4-oxo-N-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.306055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5387156
• LogD (pH = 7.4): 2.5821278
• Log P: 2.5827127
• 摩尔折射率: 120.9577 cm^3
• 极化性: 45.587105 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -4.93
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 9