(3R)-N-(2,3-dimethylquinoxalin-6-yl)-3-hydroxypyrrolidine-1-carboxamide

• ChemBase编号: 731202
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: C(=O)(N1C[C@@H](CC1)O)Nc1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O[C@@H]1CCN(C1)C(=O)Nc1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C15H18N4O2/c1-9-10(2)17-14-7-11(3-4-13(14)16-9)18-15(21)19-6-5-12(20)8-19/h3-4,7,12,20H,5-6,8H2,1-2H3,(H,18,21)/t12-/m1/s1
• InChIKey: PXCIWCPREQXUMO-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N-(2,3-dimethylquinoxalin-6-yl)-3-hydroxypyrrolidine-1-carboxamide
• IUPAC传统名: (3R)-N-(2,3-dimethylquinoxalin-6-yl)-3-hydroxypyrrolidine-1-carboxamide
• 别名: (3R)-N-(2,3-dimethylquinoxalin-6-yl)-3-hydroxypyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.102098
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17120752
• LogD (pH = 7.4): 0.17143184
• Log P: 0.17143552
• 摩尔折射率: 78.8254 cm^3
• 极化性: 31.008911 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 0.73
• LOG S: -1.91
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 1