1,3,4,11a-tetrahydro-10H-2-thia-4a,10-diazadibenzo[a,d]cycloheptene-5,11-dione | 444163-62-6

• 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: 1,3,4,11a-tetrahydro-10H-2-thia-4a,10-diazadibenzo[a,d]cycloheptene-5,11-dione
• 英文别名: 2,4,4a,6-tetrahydro-1H-[1,4]thiazino[3,4-c][1,4]benzodiazepine-5,11-dione
• CAS: 444163-62-6
• 化学式: C₁₂H₁₂N₂O₂S
• 分子量: 248.305
• InChiKey: LCUCWHUKRSZMKP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  17
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  74.7
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1,3,4,11a-tetrahydro-10H-2-thia-4a,10-diazadibenzo[a,d]cycloheptene-5,11-dione 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 以70%的产率得到3,4,5,10,11,11a-hexahydro-1H-2-thia-4a,10-diazadibenzo[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：

  terahydro-1,4-thiazine carboxylic acid methyl ester 在 铁粉 、 溶剂黄146 、 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 18.0h， 生成 1,3,4,11a-tetrahydro-10H-2-thia-4a,10-diazadibenzo[a,d]cycloheptene-5,11-dione
  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

• TRICYCLIC BENZODIAZEPINES AS VASOPRESSIN RECEPTOR ANTAGONISTS
  申请人：Ortho-McNeil Pharmaceutical, Inc.

  公开号：EP1147115B3

  公开（公告）日：2008-12-24
• US7317005B2
  申请人：——

  公开号：US7317005B2

  公开（公告）日：2008-01-08
• 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.