(1S,5R)-3-benzoyl-6-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 837137
• 分子式: C15H20N2O3S
• 平均质量: 308.3959
• 单一同位素质量: 308.11946351
• SMILES: S(=O)(=O)(N1[C@H]2CN(C(=O)c3ccccc3)C[C@@H](C1)CC2)C
• Canonical SMILES: O=C(c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)C
• InChI: InChI=1S/C15H20N2O3S/c1-21(19,20)17-10-12-7-8-14(17)11-16(9-12)15(18)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3/t12-,14+/m0/s1
• InChIKey: ZOGWUEXTBBEUNY-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzoyl-6-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzoyl-6-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzoyl-6-(methylsulfonyl)-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): 0.4103769
• LogD (pH = 7.4): 0.41037712
• Log P: 0.41037712
• 摩尔折射率: 80.6735 cm^3
• 极化性: 31.776052 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.0
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1