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

• ChemBase编号: 650181
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)NCC1CN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C)NCC1CCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C20H25N3O2/c1-14-5-3-4-6-17(14)13-23-10-9-16(12-23)11-21-19(24)18-8-7-15(2)22-20(18)25/h3-8,16H,9-13H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: XWSSQSYGUFDISW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-methyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-methyl-N-{[1-(2-methylbenzyl)pyrrolidin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 极化性: 38.03401 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.770034
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8012174
• LogD (pH = 7.4): -0.41596347
• Log P: 1.3925669
• 摩尔折射率: 101.8807 cm^3

Provided by Chembridge

• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.66