(1R,5R)-6-[2-(1H-imidazol-2-yl)benzoyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 496055
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3c(c4ncc[nH]4)cccc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C18H22N4O3S/c1-26(24,25)21-10-13-6-7-14(12-21)22(11-13)18(23)16-5-3-2-4-15(16)17-19-8-9-20-17/h2-5,8-9,13-14H,6-7,10-12H2,1H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: KBDZGKASYDJTND-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[2-(1H-imidazol-2-yl)benzoyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[2-(1H-imidazol-2-yl)benzoyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[2-(1H-imidazol-2-yl)benzoyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 12.354235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2488698
• LogD (pH = 7.4): 0.29774344
• Log P: 0.31667736
• 摩尔折射率: 108.7299 cm^3
• 极化性: 38.85299 Å^3
• 极化表面积: 86.37 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: 4
• 质子供体: 1
• Log P: -0.25
• LOG S: -3.03
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2