1-[(1S,5R)-6-(2,3,4-trifluorobenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 570399
• 分子式: C15H17F3N2O3S
• 平均质量: 362.3672896
• 单一同位素质量: 362.09119807
• SMILES: S(=O)(=O)(N1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2)c1c(c(c(cc1)F)F)F
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1ccc(c(c1F)F)F
• InChI: InChI=1S/C15H17F3N2O3S/c1-9(21)19-6-10-2-3-11(8-19)20(7-10)24(22,23)13-5-4-12(16)14(17)15(13)18/h4-5,10-11H,2-3,6-8H2,1H3/t10-,11+/m0/s1
• InChIKey: AHBOGRTZBXGDCG-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-(2,3,4-trifluorobenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(2,3,4-trifluorobenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-[(2,3,4-trifluorophenyl)sulfonyl]-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): 1.0988344
• LogD (pH = 7.4): 1.0988346
• Log P: 1.0988346
• 摩尔折射率: 80.8012 cm^3
• 极化性: 31.275633 Å^3
• 极化表面积: 57.69 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: 2.07
• LOG S: -3.61
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1