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

• ChemBase编号: 738099
• 分子式: C17H24FN3O4S
• 平均质量: 385.4535632
• 单一同位素质量: 385.14715548
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)COc3ccc(F)cc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Fc1ccc(cc1)OCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H24FN3O4S/c1-19(2)26(23,24)20-9-13-3-6-15(11-20)21(10-13)17(22)12-25-16-7-4-14(18)5-8-16/h4-5,7-8,13,15H,3,6,9-12H2,1-2H3/t13-,15+/m0/s1
• InChIKey: PWTICPMZTNCLIQ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[2-(4-fluorophenoxy)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[2-(4-fluorophenoxy)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[(4-fluorophenoxy)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 16.54021
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.20710458
• LogD (pH = 7.4): 0.2071059
• Log P: 0.20710592
• 摩尔折射率: 94.7496 cm^3
• 极化性: 37.625862 Å^3
• 极化表面积: 70.16 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: 0.14
• LOG S: -3.44
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3