N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 564187
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N[C@@H](Cc1ccccc1)CO
• Canonical SMILES: OC[C@@H](NC(=O)c1ccc(n(c1=O)C)C)Cc1ccccc1
• InChI: InChI=1S/C17H20N2O3/c1-12-8-9-15(17(22)19(12)2)16(21)18-14(11-20)10-13-6-4-3-5-7-13/h3-9,14,20H,10-11H2,1-2H3,(H,18,21)/t14-/m0/s1
• InChIKey: FGGDKOWZYIRBKR-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1,6-dimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[(1S)-1-benzyl-2-hydroxyethyl]-1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.969091
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8293864
• LogD (pH = 7.4): 0.8293865
• Log P: 0.8293866
• 摩尔折射率: 86.8844 cm^3
• 极化性: 32.41145 Å^3
• 极化表面积: 69.64 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: 0.57
• LOG S: -1.88
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5