1-methyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 394980
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(=O)cc(C(=O)NCC2CN(Cc3c(C)cccc3)CC2)ccn1C
• Canonical SMILES: O=C(c1ccn(c(=O)c1)C)NCC1CCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C20H25N3O2/c1-15-5-3-4-6-18(15)14-23-10-7-16(13-23)12-21-20(25)17-8-9-22(2)19(24)11-17/h3-6,8-9,11,16H,7,10,12-14H2,1-2H3,(H,21,25)
• InChIKey: NUNRESIZLGSLMG-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-4-carboxamide
• IUPAC传统名: 1-methyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-oxopyridine-4-carboxamide
• 别名: 1-methyl-N-{[1-(2-methylbenzyl)pyrrolidin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.751431
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9320456
• LogD (pH = 7.4): -0.54716814
• Log P: 1.4146147
• 摩尔折射率: 100.8832 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