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

• ChemBase编号: 720768
• 分子式: C13H20N2O2S2
• 平均质量: 300.4401
• 单一同位素质量: 300.09661989
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3cscc3)C[C@H](C1)CC2)C
• Canonical SMILES: CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cscc1
• InChI: InChI=1S/C13H20N2O2S2/c1-19(16,17)15-8-11-2-3-13(9-15)14(6-11)7-12-4-5-18-10-12/h4-5,10-11,13H,2-3,6-9H2,1H3/t11-,13-/m1/s1
• InChIKey: CPWGLNDOQMOKRW-DGCLKSJQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2635059
• LogD (pH = 7.4): 0.41476816
• Log P: 0.8342234
• 摩尔折射率: 77.4502 cm^3
• 极化性: 30.958998 Å^3
• 极化表面积: 40.62 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: 1.69
• LOG S: -1.83
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2