2-methyl-1,2,3,4,5,10,11,11a-octahydro-2,4a,10-triazadibenzo[a,d]cycloheptene | 705966-35-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯二氮卓类
• 英文名称: 2-methyl-1,2,3,4,5,10,11,11a-octahydro-2,4a,10-triazadibenzo[a,d]cycloheptene
• 英文别名: 3-methyl-2,4,4a,5,6,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine
• CAS: 705966-35-4
• 化学式: C₁₃H₁₉N₃
• 分子量: 217.314
• InChiKey: DWDIBRFCMOWAIV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  16
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  18.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-methyl-1,2,3,4,5,10,11,11a-octahydro-2,4a,10-triazadibenzo[a,d]cycloheptene 在 D-二苯甲酰酒石酸 、 sodium hydroxide 作用下， 以 乙醇 、 乙酸乙酯 为溶剂， 以48%的产率得到(S)-(+)-2-methyl-1,2,3,4,5,10,11,11a-octahydro-2,4a,10-triazadibenzo[a,d]cycloheptene
  参考文献：
  名称：

  Synthesis, resolution, and absolute configuration of novel tricyclic benzodiazepines

  摘要：

  The synthesis, resolution, and stereochemical characterization of novel piperazino-, thiazino-, and oxazinoberizodiazepines are described. The absolute stereochemistry of the heterotricycles was determined by using X-ray crystallography and the enantiomeric purity was determined by using Pirkle-solvent NMR techniques and chiral HPLC. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetasy.2004.02.028
• 作为产物：
  描述：

  4-甲基哌嗪-2-甲酸甲酯 在 lithium aluminium tetrahydride 、 铁粉 、 溶剂黄146 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 18.0h， 生成 2-methyl-1,2,3,4,5,10,11,11a-octahydro-2,4a,10-triazadibenzo[a,d]cycloheptene
  参考文献：
  名称：

  Synthesis, resolution, and absolute configuration of novel tricyclic benzodiazepines

  摘要：

  The synthesis, resolution, and stereochemical characterization of novel piperazino-, thiazino-, and oxazinoberizodiazepines are described. The absolute stereochemistry of the heterotricycles was determined by using X-ray crystallography and the enantiomeric purity was determined by using Pirkle-solvent NMR techniques and chiral HPLC. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetasy.2004.02.028

文献信息

• Synthesis, resolution, and absolute configuration of novel tricyclic benzodiazepines
  作者：Jay M. Matthews、Alexey B. Dyatkin、Mary Evangelisto、Diane A. Gauthier、Leonard R. Hecker、William J. Hoekstra、Fuqiang Liu、Brenda L. Poulter、Kirk L. Sorgi、Bruce E. Maryanoff

  DOI：10.1016/j.tetasy.2004.02.028

  日期：2004.4

  The synthesis, resolution, and stereochemical characterization of novel piperazino-, thiazino-, and oxazinoberizodiazepines are described. The absolute stereochemistry of the heterotricycles was determined by using X-ray crystallography and the enantiomeric purity was determined by using Pirkle-solvent NMR techniques and chiral HPLC. (C) 2004 Elsevier Ltd. All rights reserved.