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

• ChemBase编号: 584187
• 分子式: C17H26FN3O3S
• 平均质量: 371.4700432
• 单一同位素质量: 371.16789093
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(c(cc1)F)OC)N(C)C
• Canonical SMILES: COc1cc(ccc1F)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H26FN3O3S/c1-19(2)25(22,23)21-11-14-4-6-15(12-21)20(10-14)9-13-5-7-16(18)17(8-13)24-3/h5,7-8,14-15H,4,6,9-12H2,1-3H3/t14-,15-/m1/s1
• InChIKey: NJLQLOULRXAVJN-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(4-fluoro-3-methoxyphenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[(4-fluoro-3-methoxyphenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(4-fluoro-3-methoxybenzyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.37717795
• LogD (pH = 7.4): 0.91238505
• Log P: 1.0301099
• 摩尔折射率: 95.5921 cm^3
• 极化性: 37.87028 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 0.66
• LOG S: -1.46
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3