2-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1-methyl-1H-1,3-benzodiazole

• ChemBase编号: 694113
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(nc2c(n1C)cccc2)CN1[C@H]2CN(C(=O)c3ccccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C23H26N4O/c1-25-21-10-6-5-9-20(21)24-22(25)16-26-13-17-11-12-19(26)15-27(14-17)23(28)18-7-3-2-4-8-18/h2-10,17,19H,11-16H2,1H3/t17-,19-/m1/s1
• InChIKey: CAABWPSBASDYOM-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1-methyl-1,3-benzodiazole
• 别名: 2-{[(1R*,5R*)-3-benzoyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-1-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5299977
• LogD (pH = 7.4): 2.8621397
• Log P: 2.9960177
• 摩尔折射率: 110.5481 cm^3
• 极化性: 43.660698 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.68
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3