2-methyl-5-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-phenyl-1H-1,3-benzodiazole

• ChemBase编号: 703737
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(nc2c(n1c1ccccc1)ccc(C(=O)N1C[C@@H]3N(C[C@H](C1)CC3)C)c2)C
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc2c(c1)nc(n2c1ccccc1)C
• InChI: InChI=1S/C23H26N4O/c1-16-24-21-12-18(9-11-22(21)27(16)19-6-4-3-5-7-19)23(28)26-14-17-8-10-20(15-26)25(2)13-17/h3-7,9,11-12,17,20H,8,10,13-15H2,1-2H3/t17-,20-/m1/s1
• InChIKey: HCCWFWJCTZKPSD-YLJYHZDGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.19170062
• LogD (pH = 7.4): 2.062226
• Log P: 2.9794014
• 摩尔折射率: 121.1461 cm^3
• 极化性: 44.365913 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.33
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2