6-methyl-2-oxo-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 474564
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)NC1CC(=O)N(C1)CCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCc1ccccc1)NC(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C19H21N3O3/c1-13-7-8-16(18(24)20-13)19(25)21-15-11-17(23)22(12-15)10-9-14-5-3-2-4-6-14/h2-8,15H,9-12H2,1H3,(H,20,24)(H,21,25)
• InChIKey: BIUKCZHWLYEXRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-oxo-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-methyl-2-oxo-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1H-pyridine-3-carboxamide
• 别名: 6-methyl-2-oxo-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.752188
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.47969088
• LogD (pH = 7.4): 0.4795222
• Log P: 0.47969317
• 摩尔折射率: 96.126 cm^3
• 极化性: 35.962738 Å^3
• 极化表面积: 78.51 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: 0.24
• LOG S: -3.19
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 5