(1R,5R)-6-[2-(difluoromethoxy)benzoyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 489752
• 分子式: C16H20F2N2O4S
• 平均质量: 374.4028064
• 单一同位素质量: 374.11118457
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3c(OC(F)F)cccc3)C[C@H](C1)CC2)C
• Canonical SMILES: FC(Oc1ccccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)F
• InChI: InChI=1S/C16H20F2N2O4S/c1-25(22,23)19-8-11-6-7-12(10-19)20(9-11)15(21)13-4-2-3-5-14(13)24-16(17)18/h2-5,11-12,16H,6-10H2,1H3/t11-,12+/m0/s1
• InChIKey: OFNZWEOWKKGHSO-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[2-(difluoromethoxy)benzoyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[2-(difluoromethoxy)benzoyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[2-(difluoromethoxy)benzoyl]-3-(methylsulfonyl)-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): 1.179464
• LogD (pH = 7.4): 1.1794641
• Log P: 1.1794641
• 摩尔折射率: 87.1456 cm^3
• 极化性: 33.92027 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: 1.09
• LOG S: -2.86
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3