2-Bromo-1-methyl-6,7-dihydro-1H,5H-pyrrolo[2,3-c]azepine-4,8-dione | 161988-93-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - Pyrroloazepines
• 英文名称: 2-Bromo-1-methyl-6,7-dihydro-1H,5H-pyrrolo[2,3-c]azepine-4,8-dione
• 英文别名: 2-bromo-1-methyl-6,7-dihydro-5H-pyrrolo[2,3-c]azepine-4,8-dione
• CAS: 161988-93-8
• 化学式: C₉H₉BrN₂O₂
• 分子量: 257.087
• InChiKey: YRINYVSNAFJTJT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  14
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  51.1
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-Bromo-1-methyl-6,7-dihydro-1H,5H-pyrrolo[2,3-c]azepine-4,8-dione 在 sodium tetrahydroborate 作用下， 以 甲醇 为溶剂， 反应 2.0h， 以2 mg的产率得到2-Bromo-4-hydroxy-1-methyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]azepin-8-one
  参考文献：
  名称：

  The conformation of aldisin and analogues. A potential model for expanded nucleosides

  摘要：

  DNMR experiments and MM and AMI calculations were carried our on aldisin derivatives 6-9 and on the heterocyclic part of expanded nucleosides 1-5. Aldisines 6-9 present in solution a distorted twist-boat conformation like that of azepinomycin (3) while coformycin (1), pentostatin (2), 4 and 5 have a slight preference for a boat conformation. The proximity in geometry and interconversion barrier suggest that 6-9 can he considered as models for new expanded nucleosides.

  DOI：

  10.1016/0040-4020(94)01022-r
• 作为产物：
  描述：

  重氮甲烷 、 2-溴-6,7-二氢-1h,5h-吡咯并[2,3-c]氮杂烷-4,8-二酮 以 四氢呋喃 、 乙醚 为溶剂， 反应 20.0h， 以90%的产率得到2-Bromo-1-methyl-6,7-dihydro-1H,5H-pyrrolo[2,3-c]azepine-4,8-dione
  参考文献：
  名称：

  The conformation of aldisin and analogues. A potential model for expanded nucleosides

  摘要：

  DNMR experiments and MM and AMI calculations were carried our on aldisin derivatives 6-9 and on the heterocyclic part of expanded nucleosides 1-5. Aldisines 6-9 present in solution a distorted twist-boat conformation like that of azepinomycin (3) while coformycin (1), pentostatin (2), 4 and 5 have a slight preference for a boat conformation. The proximity in geometry and interconversion barrier suggest that 6-9 can he considered as models for new expanded nucleosides.

  DOI：

  10.1016/0040-4020(94)01022-r

文献信息

• The conformation of aldisin and analogues. A potential model for expanded nucleosides
  作者：Shamil Latypov、Rogelio Fernández、Emilio Quiñoá、Ricardo Riguera

  DOI：10.1016/0040-4020(94)01022-r

  日期：1995.1

  DNMR experiments and MM and AMI calculations were carried our on aldisin derivatives 6-9 and on the heterocyclic part of expanded nucleosides 1-5. Aldisines 6-9 present in solution a distorted twist-boat conformation like that of azepinomycin (3) while coformycin (1), pentostatin (2), 4 and 5 have a slight preference for a boat conformation. The proximity in geometry and interconversion barrier suggest that 6-9 can he considered as models for new expanded nucleosides.