(2S)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]-2-phenylacetamide

• ChemBase编号: 478237
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N[C@H](C(=O)N)c1ccccc1
• Canonical SMILES: NC(=O)[C@H](c1ccccc1)NC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C16H17N3O3/c1-9-8-10(2)18-15(21)12(9)16(22)19-13(14(17)20)11-6-4-3-5-7-11/h3-8,13H,1-2H3,(H2,17,20)(H,18,21)(H,19,22)/t13-/m0/s1
• InChIKey: WOEXMYZPZRVBEM-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]-2-phenylacetamide
• IUPAC传统名: (2S)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)formamido]-2-phenylacetamide
• 别名: N-[(1S)-2-amino-2-oxo-1-phenylethyl]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.997796
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.07374124
• LogD (pH = 7.4): 0.0736454
• Log P: 0.073742524
• 摩尔折射率: 83.2043 cm^3
• 极化性: 31.169344 Å^3
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.17
• LOG S: -2.84
• 极化表面积: 105.05 Å^2
• 可自由旋转的化学键: 4