N-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 772158
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(C(=O)NCC2CN(Cc3cc(c(cc3)C)C)CC2)c[nH]c(=O)cc1
• Canonical SMILES: O=c1ccc(c[nH]1)C(=O)NCC1CCN(C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H25N3O2/c1-14-3-4-16(9-15(14)2)12-23-8-7-17(13-23)10-22-20(25)18-5-6-19(24)21-11-18/h3-6,9,11,17H,7-8,10,12-13H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: HNUQOGFIZRIFBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-{[1-(3,4-dimethylbenzyl)pyrrolidin-3-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.604357
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5717463
• LogD (pH = 7.4): -0.063948795
• Log P: 1.5581336
• 摩尔折射率: 101.0277 cm^3
• 极化性: 37.95587 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.55
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5