[1-(tert-Butoxycarbonylamino-methyl)-6,7-dimethoxy-isoquinolin-4-yl]-carbamic acid ethyl ester | 293735-44-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: [1-(tert-Butoxycarbonylamino-methyl)-6,7-dimethoxy-isoquinolin-4-yl]-carbamic acid ethyl ester
• CAS: 293735-44-1
• 化学式: C₂₀H₂₇N₃O₆
• 分子量: 405.451
• InChiKey: AUOZQTNOAMTBDO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.85
• 重原子数：
  29.0
• 可旋转键数：
  6.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  108.01
• 氢给体数：
  2.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  [1-(tert-Butoxycarbonylamino-methyl)-6,7-dimethoxy-isoquinolin-4-yl]-carbamic acid ethyl ester 在 盐酸 作用下， 以 乙醇 为溶剂， 以77%的产率得到(1-Aminomethyl-6,7-dimethoxy-isoquinoline-4-carbonyl)-carbamic acid ethyl ester
  参考文献：
  名称：

  1-Aminomethylisoquinoline-4-carboxylates as novel dipeptidylpeptidase IV inhibitors

  摘要：

  Structure-activity relationship within a series of 1-aminoalkylisoquinoline-4-carboxylates as inhibitors of DPP-IV is described. A primary aminomethyl group is required to maintain biological activity. Substitution of the isoquinoline at the 6- and 8-positions with methoxy groups increases potency to 53 times that of the lead compound SDZ 029-576. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00286-9
• 作为产物：
  描述：

  1-(tert-butoxycarbonylaminomethyl)-6,7-dimethoxy-isoquinoline-4-carboxylic acid ethyl ester 在 sodium hydroxide 、 二苯基磷酸 、 三乙胺 作用下， 以 乙醇 为溶剂， 反应 18.0h， 生成 [1-(tert-Butoxycarbonylamino-methyl)-6,7-dimethoxy-isoquinolin-4-yl]-carbamic acid ethyl ester
  参考文献：
  名称：

  1-Aminomethylisoquinoline-4-carboxylates as novel dipeptidylpeptidase IV inhibitors

  摘要：

  Structure-activity relationship within a series of 1-aminoalkylisoquinoline-4-carboxylates as inhibitors of DPP-IV is described. A primary aminomethyl group is required to maintain biological activity. Substitution of the isoquinoline at the 6- and 8-positions with methoxy groups increases potency to 53 times that of the lead compound SDZ 029-576. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00286-9