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

• ChemBase编号: 716994
• 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)CCOc1ccc(F)cc1)N(C)C
• Canonical SMILES: Fc1ccc(cc1)OCCN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H26FN3O3S/c1-19(2)25(22,23)21-12-14-3-6-16(13-21)20(11-14)9-10-24-17-7-4-15(18)5-8-17/h4-5,7-8,14,16H,3,6,9-13H2,1-2H3/t14-,16-/m1/s1
• InChIKey: ZEXBZIGRXURAEQ-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[2-(4-fluorophenoxy)ethyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[2-(4-fluorophenoxy)ethyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[2-(4-fluorophenoxy)ethyl]-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): -0.8141269
• LogD (pH = 7.4): 0.792337
• Log P: 1.1073576
• 摩尔折射率: 95.0685 cm^3
• 极化性: 37.874264 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -1.93
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4