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

• ChemBase编号: 371840
• 分子式: C16H23F2N3O2S
• 平均质量: 359.4345264
• 单一同位素质量: 359.14790443
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(c(cc1)F)F)N(C)C
• Canonical SMILES: Fc1ccc(cc1F)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H23F2N3O2S/c1-19(2)24(22,23)21-10-13-3-5-14(11-21)20(9-13)8-12-4-6-15(17)16(18)7-12/h4,6-7,13-14H,3,5,8-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: KADGEFVLUSYLFJ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(3,4-difluorophenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[(3,4-difluorophenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(3,4-difluorobenzyl)-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): 0.22574928
• LogD (pH = 7.4): 1.270474
• Log P: 1.3304831
• 摩尔折射率: 89.3453 cm^3
• 极化性: 35.059277 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.75
• LOG S: -1.45
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2