(1R,5R)-6-[3-(3-fluorophenyl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 426064
• 分子式: C18H26FN3O3S
• 平均质量: 383.4807432
• 单一同位素质量: 383.16789093
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CCc3cc(F)ccc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Fc1cccc(c1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C18H26FN3O3S/c1-20(2)26(24,25)21-11-15-6-8-17(13-21)22(12-15)18(23)9-7-14-4-3-5-16(19)10-14/h3-5,10,15,17H,6-9,11-13H2,1-2H3/t15-,17+/m0/s1
• InChIKey: XWFMOVPJIWMBDC-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9691092
• LogD (pH = 7.4): 0.9691108
• Log P: 0.96911085
• 摩尔折射率: 98.1104 cm^3
• 极化性: 38.733604 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.8
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3