(1R,5R)-6-[(2,4-dichlorophenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 789579
• 分子式: C16H23Cl2N3O2S
• 平均质量: 392.34372
• 单一同位素质量: 391.08880335
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3c(cc(cc3)Cl)Cl)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H23Cl2N3O2S/c1-19(2)24(22,23)21-9-12-3-6-15(11-21)20(8-12)10-13-4-5-14(17)7-16(13)18/h4-5,7,12,15H,3,6,8-11H2,1-2H3/t12-,15-/m1/s1
• InChIKey: HVXARLMSFRYIGQ-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(2,4-dichlorophenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[(2,4-dichlorophenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(2,4-dichlorobenzyl)-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): 1.3780304
• LogD (pH = 7.4): 2.2189362
• Log P: 2.2531686
• 摩尔折射率: 98.5221 cm^3
• 极化性: 39.43624 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: 1.94
• LOG S: -2.71
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2