(1R,5R)-3-(2,6-difluorobenzenesulfonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 411055
• 分子式: C14H18F2N2O2S
• 平均质量: 316.3667264
• 单一同位素质量: 316.10570527
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)C)c1c(F)cccc1F
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)c1c(F)cccc1F
• InChI: InChI=1S/C14H18F2N2O2S/c1-17-7-10-5-6-11(17)9-18(8-10)21(19,20)14-12(15)3-2-4-13(14)16/h2-4,10-11H,5-9H2,1H3/t10-,11-/m1/s1
• InChIKey: LLFYSVUZPJJGBF-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(2,6-difluorobenzenesulfonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(2,6-difluorobenzenesulfonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(2,6-difluorophenyl)sulfonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.029043747
• LogD (pH = 7.4): 1.493296
• Log P: 1.7292383
• 摩尔折射率: 76.3136 cm^3
• 极化性: 29.853819 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.14
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1