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

• ChemBase编号: 570267
• 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(cc1C)C)C(=O)NC(CN1CCCC1)c1ccccc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NC(c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C20H25N3O2/c1-14-12-15(2)21-19(24)18(14)20(25)22-17(13-23-10-6-7-11-23)16-8-4-3-5-9-16/h3-5,8-9,12,17H,6-7,10-11,13H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: IMCLALJLTZTTJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.034784
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2159483
• LogD (pH = 7.4): 0.5318417
• Log P: 1.6749547
• 摩尔折射率: 100.7825 cm^3
• 极化性: 38.11096 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: 2.02
• LOG S: -3.4
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5