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

• ChemBase编号: 708877
• 分子式: C16H23ClFN3O2S
• 平均质量: 375.8891232
• 单一同位素质量: 375.11835389
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3c(F)cccc3Cl)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Fc1cccc(c1CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)Cl
• InChI: InChI=1S/C16H23ClFN3O2S/c1-19(2)24(22,23)21-9-12-6-7-13(10-21)20(8-12)11-14-15(17)4-3-5-16(14)18/h3-5,12-13H,6-11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: CYCVIZXUEYDKOZ-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(2-chloro-6-fluorophenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[(2-chloro-6-fluorophenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(2-chloro-6-fluorobenzyl)-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): 0.9545906
• LogD (pH = 7.4): 1.7607852
• Log P: 1.7918258
• 摩尔折射率: 93.9337 cm^3
• 极化性: 37.25012 Å^3
• 极化表面积: 43.86 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: 0.95
• LOG S: -1.74
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2