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

• ChemBase编号: 646712
• 分子式: C16H20ClFN2O3S
• 平均质量: 374.8580032
• 单一同位素质量: 374.08671941
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Cc3c(cc(cc3)F)Cl)C[C@H](C1)CC2)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C16H20ClFN2O3S/c1-24(22,23)19-8-11-2-5-14(10-19)20(9-11)16(21)6-12-3-4-13(18)7-15(12)17/h3-4,7,11,14H,2,5-6,8-10H2,1H3/t11-,14+/m0/s1
• InChIKey: CCHWMWQWHYMXOI-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenyl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(2-chloro-4-fluorophenyl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1R*,5R*)-6-[(2-chloro-4-fluorophenyl)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): 1.137289
• LogD (pH = 7.4): 1.1372892
• Log P: 1.1372892
• 摩尔折射率: 89.7461 cm^3
• 极化性: 35.48504 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: 1.85
• LOG S: -3.51
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2