N-[(1S,2R)-2-aminocyclobutyl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 575111
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)N[C@@H]1[C@@H](CC1)N)c2
• Canonical SMILES: N[C@@H]1CC[C@@H]1NC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C15H18N4O/c1-8-9(2)18-14-7-10(3-5-13(14)17-8)15(20)19-12-6-4-11(12)16/h3,5,7,11-12H,4,6,16H2,1-2H3,(H,19,20)/t11-,12+/m1/s1
• InChIKey: BVXFBQDVFIKJCV-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-aminocyclobutyl]-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-aminocyclobutyl]-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-[(1S*,2R*)-2-aminocyclobutyl]-2,3-dimethyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.883615
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5905938
• LogD (pH = 7.4): -1.4529421
• Log P: 0.36448288
• 摩尔折射率: 75.4397 cm^3
• 极化性: 30.582214 Å^3
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.32
• LOG S: -2.75
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 2