(3S,4R)-4-methyl-1-(quinoxaline-6-carbonyl)piperidine-3,4-diol

• ChemBase编号: 468570
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: N1(C(=O)c2cc3nccnc3cc2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C15H17N3O3/c1-15(21)4-7-18(9-13(15)19)14(20)10-2-3-11-12(8-10)17-6-5-16-11/h2-3,5-6,8,13,19,21H,4,7,9H2,1H3/t13-,15+/m0/s1
• InChIKey: PDSANIDARDMWDA-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-1-(quinoxaline-6-carbonyl)piperidine-3,4-diol
• IUPAC传统名: (3S,4R)-4-methyl-1-(quinoxaline-6-carbonyl)piperidine-3,4-diol
• 别名: (3S*,4R*)-4-methyl-1-(quinoxalin-6-ylcarbonyl)piperidine-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): -0.49460512
• LogD (pH = 7.4): -0.49458823
• Log P: -0.49458763
• 摩尔折射率: 75.7818 cm^3
• 极化性: 30.453356 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: -1.05
• LOG S: -1.71
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 1