(1R,5R)-6-methyl-3-[2-(trifluoromethoxy)benzenesulfonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 840774
• 分子式: C15H19F3N2O3S
• 平均质量: 364.3831696
• 单一同位素质量: 364.10684814
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)C)c1c(OC(F)(F)F)cccc1
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C15H19F3N2O3S/c1-19-8-11-6-7-12(19)10-20(9-11)24(21,22)14-5-3-2-4-13(14)23-15(16,17)18/h2-5,11-12H,6-10H2,1H3/t11-,12-/m1/s1
• InChIKey: ZJNQCTUBNQWNOF-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-methyl-3-[2-(trifluoromethoxy)benzenesulfonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-methyl-3-[2-(trifluoromethoxy)benzenesulfonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-methyl-3-{[2-(trifluoromethoxy)phenyl]sulfonyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9605202
• LogD (pH = 7.4): 2.5636916
• Log P: 2.874946
• 摩尔折射率: 78.9511 cm^3
• 极化性: 32.31701 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.59
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3