(1R,5R)-6-(2,6-difluoro-4-methoxybenzoyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 447763
• 分子式: C16H20F2N2O4S
• 平均质量: 374.4028064
• 单一同位素质量: 374.11118457
• SMILES: C(=O)(N1[C@H]2CN(S(=O)(=O)C)C[C@@H](C1)CC2)c1c(cc(cc1F)OC)F
• Canonical SMILES: COc1cc(F)c(c(c1)F)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C16H20F2N2O4S/c1-24-12-5-13(17)15(14(18)6-12)16(21)20-8-10-3-4-11(20)9-19(7-10)25(2,22)23/h5-6,10-11H,3-4,7-9H2,1-2H3/t10-,11+/m0/s1
• InChIKey: CZEYTBSPWXBBCP-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2,6-difluoro-4-methoxybenzoyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(2,6-difluoro-4-methoxybenzoyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2,6-difluoro-4-methoxybenzoyl)-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): 0.5381097
• LogD (pH = 7.4): 0.5381097
• Log P: 0.5381097
• 摩尔折射率: 87.5695 cm^3
• 极化性: 33.858295 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.41
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 2