1-methyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 434411
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NCC1CN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCC(C1)CNC(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C20H25N3O2/c1-15-6-3-4-7-17(15)14-23-11-9-16(13-23)12-21-19(24)18-8-5-10-22(2)20(18)25/h3-8,10,16H,9,11-14H2,1-2H3,(H,21,24)
• InChIKey: LIRZEUCPDKULOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-methyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-oxopyridine-3-carboxamide
• 别名: 1-methyl-N-{[1-(2-methylbenzyl)pyrrolidin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.524195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7798558
• LogD (pH = 7.4): -0.39497888
• Log P: 1.5668039
• 摩尔折射率: 100.9583 cm^3
• 极化性: 38.03401 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.45
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5