2-(cyclopentylmethyl)-N-(1-hydroxy-2-methylpropan-2-yl)-6-methyl-4-oxo-1-(pyridin-3-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 639721
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(c(n(c(cc1=O)C)Cc1cnccc1)CC1CCCC1)C(=O)NC(CO)(C)C
• Canonical SMILES: OCC(NC(=O)c1c(=O)cc(n(c1CC1CCCC1)Cc1cccnc1)C)(C)C
• InChI: InChI=1S/C23H31N3O3/c1-16-11-20(28)21(22(29)25-23(2,3)15-27)19(12-17-7-4-5-8-17)26(16)14-18-9-6-10-24-13-18/h6,9-11,13,17,27H,4-5,7-8,12,14-15H2,1-3H3,(H,25,29)
• InChIKey: LEAOZZYWRRFUEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-N-(1-hydroxy-2-methylpropan-2-yl)-6-methyl-4-oxo-1-(pyridin-3-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-(cyclopentylmethyl)-N-(1-hydroxy-2-methylpropan-2-yl)-6-methyl-4-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carboxamide
• 别名: 2-(cyclopentylmethyl)-N-(2-hydroxy-1,1-dimethylethyl)-6-methyl-4-oxo-1-(3-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.661463
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.250387
• LogD (pH = 7.4): 2.2581925
• Log P: 2.2582934
• 摩尔折射率: 116.2209 cm^3
• 极化性: 43.671505 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.34
• LOG S: -4.6
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 7