(1S,6R)-9-(2,3-dimethylquinoxaline-6-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 341724
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C18H20N4O2/c1-10-11(2)21-16-7-12(3-6-15(16)20-10)18(24)22-13-4-5-14(22)9-19-17(23)8-13/h3,6-7,13-14H,4-5,8-9H2,1-2H3,(H,19,23)/t13-,14+/m1/s1
• InChIKey: IJQKFHQKTKSOOG-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-(2,3-dimethylquinoxaline-6-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-(2,3-dimethylquinoxaline-6-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(2,3-dimethylquinoxalin-6-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 13.854968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3452718
• LogD (pH = 7.4): 0.3453462
• Log P: 0.3453473
• 摩尔折射率: 87.9205 cm^3
• 极化性: 35.056477 Å^3
• 极化表面积: 75.19 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.34
• 极化表面积: 75.19 Å^2