(1R,5R)-3-(dimethylsulfamoyl)-N-(4-fluorophenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 696886
• 分子式: C16H23FN4O3S
• 平均质量: 370.4422232
• 单一同位素质量: 370.14748984
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Nc3ccc(F)cc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Fc1ccc(cc1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H23FN4O3S/c1-19(2)25(23,24)20-9-12-3-8-15(11-20)21(10-12)16(22)18-14-6-4-13(17)5-7-14/h4-7,12,15H,3,8-11H2,1-2H3,(H,18,22)/t12-,15+/m0/s1
• InChIKey: TWFSPZFEIXHZKG-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(dimethylsulfamoyl)-N-(4-fluorophenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1R,5R)-3-(dimethylsulfamoyl)-N-(4-fluorophenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1R*,5R*)-3-[(dimethylamino)sulfonyl]-N-(4-fluorophenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.680885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5979
• LogD (pH = 7.4): 0.5979011
• Log P: 0.59790134
• 摩尔折射率: 93.9193 cm^3
• 极化性: 36.221558 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.2
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 1