2-(1H-1,3-benzodiazol-1-yl)-1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 331932
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1(cnc2c1cccc2)CC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C23H26N4O/c28-23(16-27-17-24-21-8-4-5-9-22(21)27)26-14-19-10-11-20(15-26)25(13-19)12-18-6-2-1-3-7-18/h1-9,17,19-20H,10-16H2/t19-,20-/m1/s1
• InChIKey: HKFOFBWXRGHMCA-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-yl)-1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(1,3-benzodiazol-1-yl)-1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: 1-{2-[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.41355914
• LogD (pH = 7.4): 1.6063757
• Log P: 2.7432518
• 摩尔折射率: 110.0495 cm^3
• 极化性: 43.96687 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.72
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4