2-(2,4-difluorophenyl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 764915
• 分子式: C16H20F2N2O3S
• 平均质量: 358.4034064
• 单一同位素质量: 358.11626995
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Cc3c(cc(cc3)F)F)C[C@H](C1)CC2)C
• Canonical SMILES: Fc1ccc(c(c1)F)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C16H20F2N2O3S/c1-24(22,23)19-8-11-2-5-14(10-19)20(9-11)16(21)6-12-3-4-13(17)7-15(12)18/h3-4,7,11,14H,2,5-6,8-10H2,1H3/t11-,14+/m0/s1
• InChIKey: ZSDQBJNZSBPEBE-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenyl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(2,4-difluorophenyl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1R*,5R*)-6-[(2,4-difluorophenyl)acetyl]-3-(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): 0.6759463
• LogD (pH = 7.4): 0.67594635
• Log P: 0.67594635
• 摩尔折射率: 85.1577 cm^3
• 极化性: 33.31108 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.33
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2