(1R,5R)-6-[2-(2-fluorophenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 479553
• 分子式: C17H24FN3O3S
• 平均质量: 369.4541632
• 单一同位素质量: 369.15224086
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Cc3c(F)cccc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)Cc1ccccc1F
• InChI: InChI=1S/C17H24FN3O3S/c1-19(2)25(23,24)20-10-13-7-8-15(12-20)21(11-13)17(22)9-14-5-3-4-6-16(14)18/h3-6,13,15H,7-12H2,1-2H3/t13-,15+/m0/s1
• InChIKey: XKRQPJCENWLSAL-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[2-(2-fluorophenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[2-(2-fluorophenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[(2-fluorophenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5245407
• LogD (pH = 7.4): 0.52454215
• Log P: 0.52454215
• 摩尔折射率: 93.5094 cm^3
• 极化性: 36.901985 Å^3
• 极化表面积: 60.93 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: 0.43
• LOG S: -2.26
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2