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

• ChemBase编号: 768324
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(nc2c([nH]1)cccc2)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)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H26N4O/c28-23(12-22-24-20-8-4-5-9-21(20)25-22)27-15-18-10-11-19(16-27)26(14-18)13-17-6-2-1-3-7-17/h1-9,18-19H,10-16H2,(H,24,25)/t18-,19-/m1/s1
• InChIKey: FWSWIGGJYAVNJQ-RTBURBONSA-N

名称和登记号

名称

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

• Acid pKa: 11.625602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.010885238
• LogD (pH = 7.4): 1.8417735
• Log P: 3.0568855
• 摩尔折射率: 109.853 cm^3
• 极化性: 43.9664 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 3.3
• LOG S: -4.75
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4