5-methyl-4,4-diphenylcyclohex-2-en-1-one | 158785-93-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 5-methyl-4,4-diphenylcyclohex-2-en-1-one
• 英文别名: 5-methyl-4,4-diphenylcyclohex-2-enone
• CAS: 158785-93-4
• 化学式: C₁₉H₁₈O
• 分子量: 262.351
• InChiKey: AVOQPQQCUSBVQR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  重氮乙酸乙酯 、 5-methyl-4,4-diphenylcyclohex-2-en-1-one 在 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 反应 6.0h， 生成 ethyl 7-methyl-6,6-diphenyl-6,7-dihydro-1H-indazole-3-carboxylate
  参考文献：
  名称：

  Indazole or indole derivatives, and use thereof in human medicine and more particularly in oncology

  摘要：

  本发明涉及从式（1）或式（2）的吲唑或吲哚衍生的新化合物，以及使用式（1）或式（2）的化合物治疗肿瘤或癌细胞的方法，还涉及包含药学上可接受的载体和式（1）或式（2）化合物的药物组合物。

  公开号：

  US20040162276A1
• 作为产物：
  描述：

  4,4-二苯基-2,5-环己二烯-1-酮 、 甲基锂 在 copper(l) iodide 作用下， 生成 5-methyl-4,4-diphenylcyclohex-2-en-1-one
  参考文献：
  名称：

  General Theoretical Treatments of Solid-State Photochemical Rearrangements and a Variety of Contrasting Crystal versus Solution Photochemistry

  摘要：

  In continuing our investigations of control of excited state reactivity by inclusion in crystal lattices, we have encountered a variety of new examples of differing reactivity resulting from lattice restraints. Different theoretical treatments were tested and several proved applicable. Not only could the course of reactions imposed by the crystal lattice be predicted but also the ability to react versus lack of reactivity. For cyclohexenones with C-2 and C-5 substitution, either of two aryl groups at C-4 are available for migration; which one migrates depends on the lattice. One C-2 substituted and seven C-5 substituted cyclohexenones were investigated. Additionally some cyclopentenone photochemistry was investigated. Throughout, programming was developed to generate a ''mini crystal lattice'' having the appropriate space group symmetry and X-ray coordinates and with a central molecule surrounded by reactant molecules. Replacement of the central molecule with a transition state molecule provided a new ''mini-lattice''. Generally, the first diradical intermediate was used to simulate the reaction transition state. The mini-lattice was then subject to study. Overlap of the central, partially reacted species with the surrounding molecules provided one criterion. Molecular motion of the reactant excited state in forming the partially reacted species provided a test of least motion as a second criterion. A third test utilizing MM3 geometry optimization of the reacting species imbedded in the rigid mini-lattice, provided a measure of the increase in intra- and intermolecular energy of this molecule. A final approach determined the points of nearest molecule-lattice approach and mapped these in the form of a ''lock and key''; this has the advantage of indicating which interactions result in inhibition or lack thereof of a particular reaction route. Predicting ability to react proved important since reactivity falls into three categories: (I) no reaction in the lattice, (2) differing reactivity compared to solution, (3) the same behavior in solution. Perturbing an intermediate geometry toward that of the reactant and then determining the deformation energy provided a reactivity measure.

  DOI：

  10.1021/ja00124a008

文献信息

• General Predictor for Photoreactivity in Crystal Lattices: Molecular Mechanics in Crystalline Media and Lock and Key Control. Reaction Examples
  作者：Howard E. Zimmerman、Zhaoning Zhu

  DOI：10.1021/ja00100a054

  日期：1994.10
• DERIVES DES INDAZOLES OU DES INDOLES, LEUR UTILISATION EN MEDECINE HUMAINE ET PLUS PARTICULIEREMENT EN CANCEROLOGIE
  申请人：Aventis Pharma S.A.

  公开号：EP1414805A1

  公开（公告）日：2004-05-06
• US7119115B2
  申请人：——

  公开号：US7119115B2

  公开（公告）日：2006-10-10
• [EN] INDAZOLE OR INDOLE DERIVATIVES, THEIR USE IN HUMAN MEDICINE AND MORE PARTICULARLY IN CANCEROLOGY<br/>[FR] DERIVES DES INDAZOLES OU DES INDOLES, LEUR UTILISATION EN MEDECINE HUMAINE ET PLUS PARTICULIEREMENT EN CANCEROLOGIE
  申请人：AVENTIS PHARMA SA

  公开号：WO2003011833A1

  公开（公告）日：2003-02-13

  La présente invention concerne de nouveaux composés chimiques de formules générales (1) et (2) dérivés des indazoles ou des indoles, leur utilisation en médecine humaine et plus particulièrement en cancérologie.
• Indazole or indole derivatives, and use thereof in human medicine and more particularly in oncology
  申请人：Aventis Pharma S.A.

  公开号：US20040162276A1

  公开（公告）日：2004-08-19

  The present invention relates to novel compounds derived from indazoles or indoles of formula (1) or formula (2), to methods for treating tumors or cancerous cells with compounds of formula (1) or formula (2) and to pharmacaetutical compositions comprising a pharmaceutically acceptable carrier and a compound of formula (1) or formula (2). 1

  本发明涉及从式（1）或式（2）的吲唑或吲哚衍生的新化合物，以及使用式（1）或式（2）的化合物治疗肿瘤或癌细胞的方法，还涉及包含药学上可接受的载体和式（1）或式（2）化合物的药物组合物。