4,6-dimethyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 342898
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C21H27N3O2/c1-14-6-4-5-7-18(14)17-8-10-24(13-17)11-9-22-20(25)19-15(2)12-16(3)23-21(19)26/h4-7,12,17H,8-11,13H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: YPIBODBBBXWNHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: 4,6-dimethyl-N-{2-[3-(2-methylphenyl)-1-pyrrolidinyl]ethyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.036644
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0751259
• LogD (pH = 7.4): 0.6481582
• Log P: 1.9029126
• 摩尔折射率: 106.1075 cm^3
• 极化性: 39.800625 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: 2.07
• LOG S: -3.54
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5