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

• ChemBase编号: 405280
• 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(Cc3c(ccc(c3)F)OC)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: COc1ccc(cc1CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)F
• InChI: InChI=1S/C17H26FN3O3S/c1-19(2)25(22,23)21-10-13-4-6-16(12-21)20(9-13)11-14-8-15(18)5-7-17(14)24-3/h5,7-8,13,16H,4,6,9-12H2,1-3H3/t13-,16-/m1/s1
• InChIKey: HWTHIWNGNJMEPY-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(5-fluoro-2-methoxyphenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[(5-fluoro-2-methoxyphenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(5-fluoro-2-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): -0.20564987
• LogD (pH = 7.4): 0.9490882
• Log P: 1.0301099
• 摩尔折射率: 95.5921 cm^3
• 极化性: 37.869965 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: 0.78
• LOG S: -1.57
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3