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

• ChemBase编号: 615206
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: C(=O)(N1[C@H]2CC(=O)N(C[C@@H]1CC2)C)c1c2nc([nH]c2ccc1)C
• Canonical SMILES: Cc1[nH]c2c(n1)c(ccc2)C(=O)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C17H20N4O2/c1-10-18-14-5-3-4-13(16(14)19-10)17(23)21-11-6-7-12(21)9-20(2)15(22)8-11/h3-5,11-12H,6-9H2,1-2H3,(H,18,19)/t11-,12+/m1/s1
• InChIKey: NZHKLIOEXHTLAD-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.501507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1963372
• LogD (pH = 7.4): 0.3866197
• Log P: 0.38977337
• 摩尔折射率: 85.593 cm^3
• 极化性: 33.72924 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.37
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1