2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-N-(2,3-dimethylphenyl)-2-oxoacetamide

• ChemBase编号: 614644
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: N1(C(=O)C(=O)Nc2c(c(ccc2)C)C)C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: O[C@H]1CN(CC[C@@H]1O)C(=O)C(=O)Nc1cccc(c1C)C
• InChI: InChI=1S/C15H20N2O4/c1-9-4-3-5-11(10(9)2)16-14(20)15(21)17-7-6-12(18)13(19)8-17/h3-5,12-13,18-19H,6-8H2,1-2H3,(H,16,20)/t12-,13-/m0/s1
• InChIKey: JVHBAQDHPNQAFN-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-N-(2,3-dimethylphenyl)-2-oxoacetamide
• IUPAC传统名: 2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-N-(2,3-dimethylphenyl)-2-oxoacetamide
• 别名: 2-[(3S*,4S*)-3,4-dihydroxypiperidin-1-yl]-N-(2,3-dimethylphenyl)-2-oxoacetamide

理论计算性质

JChem

• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 11.363946
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.46556696
• LogD (pH = 7.4): 0.46552268
• Log P: 0.46556753
• 摩尔折射率: 79.2353 cm^3
• 极化性: 29.712898 Å^3

Provided by Chembridge

• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 3
• Log P: -0.05
• LOG S: -2.6