(6aS)-6-anilino-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one | 851666-28-9

• 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: (6aS)-6-anilino-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• CAS: 851666-28-9
• 化学式: C₁₈H₁₇N₃O
• 分子量: 291.352
• InChiKey: NLKAYSFRHQYHJE-INIZCTEOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  22
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  44.7
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  (6aS)-6-anilino-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one 、 2-benzyl bis(2,4,6-trichlorophenyl)malonate 反应 0.17h， 以88%的产率得到2-benzyl-4-phenyl-4,5,6,7-tetrahydro-4,7a,12b-triazadibenzo[e,g]azulene-1,3,8-trione
  参考文献：
  名称：

  Syntheses and Tautomerisations of Amino-substituted and Pyrimidine-annulated Pyrrolobenzodiazepines

  摘要：

  Different tautomers of 11-amino-substituted pyrrolo[2,1-c][1,4]benzodiazepines and 2-substituted 4,7a,12b-triazadibenzo[e,g]azulene-1,8-diones were formed depending on the substitution pattern. Syntheses, spectroscopic investigations and an X-Ray analysis are presented.

  DOI：

  10.3987/com-04-10310
• 作为产物：
  描述：

  苯胺 、 1,2,4,10,11,11a-hexahydro-11-thioxo-3H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one 在 氨 、 mercury dichloride 作用下， 以 四氢呋喃 为溶剂， 生成 (6aS)-6-anilino-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
  参考文献：
  名称：

  Syntheses and Tautomerisations of Amino-substituted and Pyrimidine-annulated Pyrrolobenzodiazepines

  摘要：

  Different tautomers of 11-amino-substituted pyrrolo[2,1-c][1,4]benzodiazepines and 2-substituted 4,7a,12b-triazadibenzo[e,g]azulene-1,8-diones were formed depending on the substitution pattern. Syntheses, spectroscopic investigations and an X-Ray analysis are presented.

  DOI：

  10.3987/com-04-10310

文献信息

• Syntheses and Tautomerisations of Amino-substituted and Pyrimidine-annulated Pyrrolobenzodiazepines
  作者：Andreas Schmidt、Abbas Gholipour Shilabin、Martin Nieger

  DOI：10.3987/com-04-10310

  日期：——

  Different tautomers of 11-amino-substituted pyrrolo[2,1-c][1,4]benzodiazepines and 2-substituted 4,7a,12b-triazadibenzo[e,g]azulene-1,8-diones were formed depending on the substitution pattern. Syntheses, spectroscopic investigations and an X-Ray analysis are presented.