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

• ChemBase编号: 862176
• 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(cc(cc3)OC)F)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: COc1ccc(c(c1)F)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H26FN3O3S/c1-19(2)25(22,23)21-10-13-4-6-15(12-21)20(9-13)11-14-5-7-16(24-3)8-17(14)18/h5,7-8,13,15H,4,6,9-12H2,1-3H3/t13-,15-/m1/s1
• InChIKey: MIHHQIUSJVXVOY-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(2-fluoro-4-methoxyphenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[(2-fluoro-4-methoxyphenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(2-fluoro-4-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): -0.18186
• LogD (pH = 7.4): 0.9533117
• Log P: 1.0301099
• 摩尔折射率: 95.5921 cm^3
• 极化性: 37.869766 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: 0.76
• LOG S: -1.55
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3