(3S,4R)-1-(2,3-dimethylquinoxaline-6-carbonyl)-4-methylpiperidine-3,4-diol

• ChemBase编号: 849297
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C17H21N3O3/c1-10-11(2)19-14-8-12(4-5-13(14)18-10)16(22)20-7-6-17(3,23)15(21)9-20/h4-5,8,15,21,23H,6-7,9H2,1-3H3/t15-,17+/m0/s1
• InChIKey: YMXKHMMFKCOIKJ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2,3-dimethylquinoxaline-6-carbonyl)-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-(2,3-dimethylquinoxaline-6-carbonyl)-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1-[(2,3-dimethylquinoxalin-6-yl)carbonyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.46609
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.23192304
• LogD (pH = 7.4): -0.23184861
• Log P: -0.23184729
• 摩尔折射率: 84.9648 cm^3
• 极化性: 33.97616 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.13
• LOG S: -2.7
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 1