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

• ChemBase编号: 319937
• 分子式: C17H23FN2O3S
• 平均质量: 354.4395232
• 单一同位素质量: 354.14134183
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CCc3c(F)cccc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)CCc1ccccc1F
• InChI: InChI=1S/C17H23FN2O3S/c1-24(22,23)19-10-13-6-8-15(12-19)20(11-13)17(21)9-7-14-4-2-3-5-16(14)18/h2-5,13,15H,6-12H2,1H3/t13-,15+/m0/s1
• InChIKey: BUCZPLSQHXCEAC-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(2-fluorophenyl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1R*,5R*)-6-[3-(2-fluorophenyl)propanoyl]-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): 0.97781277
• LogD (pH = 7.4): 0.9778131
• Log P: 0.9778131
• 摩尔折射率: 89.5423 cm^3
• 极化性: 35.373753 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.66
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3