3,3-dimethyl-2-hydroperoxybutane

• 分子结构分类: 有机化合物 - 有机氧化合物 - 有机氢过氧化物
• 英文名称: 3,3-dimethyl-2-hydroperoxybutane
• 英文别名: 3-Hydroperoxy-2,2-dimethylbutane；3-hydroperoxy-2,2-dimethylbutane
• 化学式: C₆H₁₄O₂
• 分子量: 118.176
• InChiKey: XDWQBMWWYOVNSC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  8
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  29.5
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  2,2-二甲基丁烷 在 叔丁基过氧化氢 作用下， 反应 1440.0h， 以33 mmol的产率得到频哪酮
  参考文献：
  名称：

  Howard, J. A.; Chenier, J. H. B., Canadian Journal of Chemistry, 1980, vol. 58, p. 2808 - 2812

  摘要：

  DOI：

文献信息

• METHOD FOR PREDICTING AND MODELING ANTI-PSYCHOTIC ACTIVITY USING VIRTUAL SCREENING MODEL
  申请人：Srivastava Santosh Kumar

  公开号：US20130184462A1

  公开（公告）日：2013-07-18

  The present invention relates to the development of a virtual screening model for predicting antipsychotic activity using quantitative structure activity relationship (QSAR), molecular docking, oral bioavailability, ADME and Toxicity studies. The present invention also relates to the development of QSAR model using forward stepwise method of multiple linear regression with leave-one-out validation approach. QSAR model showed activity-descriptors relationship correlating measure (r 2 ) 0.87 (87%) and predictive accuracy of 81% (rCV 2 =0.81). The present invention specifically showed strong binding affinity of the untested (unknown) novel compounds against anti-psychotic targets viz., Dopamine D2 and Serotonin (5HT 2A ) receptors through molecular docking approach. Theoretical results were in accord with the in vitro and in vivo experimental data. The present invention further showed compliance of Lipinski's rule of five for oral bioavailability and toxicity risk assessment for all the active Yohimbine derivatives. Therefore, use of developed virtual screening model will definitely facilitate the screening of more effective antipsychotic leads/drugs with improved antipsychotic activity and also reduced the drug discovery cost and duration.
• Howard, J. A.; Chenier, J. H. B., Canadian Journal of Chemistry, 1980, vol. 58, p. 2808 - 2812
  作者：Howard, J. A.、Chenier, J. H. B.

  DOI：——

  日期：——