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

• ChemBase编号: 548825
• 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(COC)C
• Canonical SMILES: COCC(NC(=O)c1c(=O)cc(n(c1CC1CCCC1)Cc1cccnc1)C)C
• InChI: InChI=1S/C23H31N3O3/c1-16(15-29-3)25-23(28)22-20(12-18-7-4-5-8-18)26(17(2)11-21(22)27)14-19-9-6-10-24-13-19/h6,9-11,13,16,18H,4-5,7-8,12,14-15H2,1-3H3,(H,25,28)
• InChIKey: MUBBUMAFHJWYDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 43.743813 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.234607
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.612937
• LogD (pH = 7.4): 2.6207426
• Log P: 2.6208434
• 摩尔折射率: 116.3339 cm^3

Provided by Chembridge

• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.72