1-[(1S,5R)-6-[4-(difluoromethoxy)benzenesulfonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 376331
• 分子式: C16H20F2N2O4S
• 平均质量: 374.4028064
• 单一同位素质量: 374.11118457
• SMILES: S(=O)(=O)(N1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2)c1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)F
• InChI: InChI=1S/C16H20F2N2O4S/c1-11(21)19-8-12-2-3-13(10-19)20(9-12)25(22,23)15-6-4-14(5-7-15)24-16(17)18/h4-7,12-13,16H,2-3,8-10H2,1H3/t12-,13+/m0/s1
• InChIKey: GCMNXVWIMOAGQF-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-[4-(difluoromethoxy)benzenesulfonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-[4-(difluoromethoxy)benzenesulfonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-{[4-(difluoromethoxy)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): 1.4398156
• LogD (pH = 7.4): 1.4398158
• Log P: 1.4398158
• 摩尔折射率: 86.6241 cm^3
• 极化性: 34.082855 Å^3
• 极化表面积: 66.92 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: 2.36
• LOG S: -3.94
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3