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

• ChemBase编号: 338768
• 分子式: C12H20N4O2S
• 平均质量: 284.3778
• 单一同位素质量: 284.1306969
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3ncc[nH]3)C[C@H](C1)CC2)C
• Canonical SMILES: CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ncc[nH]1
• InChI: InChI=1S/C12H20N4O2S/c1-19(17,18)16-7-10-2-3-11(8-16)15(6-10)9-12-13-4-5-14-12/h4-5,10-11H,2-3,6-9H2,1H3,(H,13,14)/t10-,11-/m1/s1
• InChIKey: CZQDIIQZTIQVRU-GHMZBOCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8088727
• LogD (pH = 7.4): -1.032615
• Log P: -0.99152213
• 摩尔折射率: 72.6262 cm^3
• 极化性: 29.134106 Å^3
• 极化表面积: 69.3 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: -1.79
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2