1R,2R,5R-2-dimethylamino-2,6,6-trimethylbicyclo[3.1.1]heptane-3-one oxime | 142226-08-2

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: 1R,2R,5R-2-dimethylamino-2,6,6-trimethylbicyclo[3.1.1]heptane-3-one oxime
• 英文别名: pinaneoxime
• CAS: 142226-08-2
• 化学式: C₁₂H₂₂N₂O
• 分子量: 210.319
• InChiKey: QNUWCZQXJAJWTC-KBVBSXBZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  15.0
• 可旋转键数：
  1.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.92
• 拓扑面积：
  35.83
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  bis(acetonitrile)decacarbonyltriosmium 、 1R,2R,5R-2-dimethylamino-2,6,6-trimethylbicyclo[3.1.1]heptane-3-one oxime 以 1,4-二氧六环 为溶剂， 以49%的产率得到(μ-H)triosmium(CO)10((μ,κ-O)(1R,2R,5R-2-dimethylamino-2,6,6-trimethylbicyclo[3.1.1]heptane-3-one oxime(-H))
  参考文献：
  名称：

  Triosmium cluster with the bridging aminooxime derivative of pinane: Synthesis, crystal structure and conformational analysis

  摘要：

  The reaction of 1R,2R,5R-2-dimethylamino-2,6,6-trimethylbicyclo[3.1.1]heptane-3-one oxime (pinaneoxime) with OS3(CO)(1)0(()NCMe)(2) was used to synthesize the (P-H)OS3(mu-kappa(1)-O-N=C12H21N)(CO)(10) cluster with coordination of the ligand through the oxime O atom and invariable terpenoid structure. The structure of the synthesized cluster was determined by X-ray diffraction analysis. The theoretical conformational analysis of the above cluster in a solution and in crystal state was performed by a combined MM3/MERA method. The rotation of a ligand about the O(1)-N(2) bond was found impossible due to a high energy barrier (E > 550 kJ/mol).

  DOI：

  10.1134/s1070328407080088