Tert-butyl 2-cyanoisonicotinate | 887579-37-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: Tert-butyl 2-cyanoisonicotinate
• 英文别名: tert-butyl 2-cyanopyridine-4-carboxylate
• CAS: 887579-37-5
• 化学式: C₁₁H₁₂N₂O₂
• 分子量: 204.228
• InChiKey: JFEOBGYTXDAHLJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  63
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  Tert-butyl 2-cyanoisonicotinate 在 copper(l) iodide 、 一水合肼 、 三苯基膦 、 (-)-diisopinocamphenylborane chloride 、 偶氮二甲酸二乙酯 作用下， 以 四氢呋喃 、 甲醇 、 正己烷 为溶剂， 反应 22.0h， 生成 tert-butyl 2-[(1R)-1-aminopropyl]pyridine-4-carboxylate
  参考文献：
  名称：

  Discovery of novel series of 6-benzyl substituted 4-aminocarbonyl-1,4-diazepane-2,5-diones as human chymase inhibitors using structure-based drug design

  摘要：

  A novel series of 6-benzyl substituted 4-aminocarbonyl-1,4-diazepane-2,5-diones were explored as human chymase inhibitors using structure-based drug design according to the X-ray cocrystal structure of chymase and compound 1. The optimization focused on the prime site led to the attainment of compounds that showed potent inhibitory activity, and among them, 18R shows a novel interaction mode. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2013.04.079
• 作为产物：
  描述：

  2-氯异烟酸 在 1,1'-双(二苯基膦)二茂铁 、 tris-(dibenzylideneacetone)dipalladium(0) 、 锌 作用下， 以 二氯甲烷 、 N,N-二甲基乙酰胺 为溶剂， 反应 19.0h， 生成 Tert-butyl 2-cyanoisonicotinate
  参考文献：
  名称：

  Discovery of novel series of 6-benzyl substituted 4-aminocarbonyl-1,4-diazepane-2,5-diones as human chymase inhibitors using structure-based drug design

  摘要：

  A novel series of 6-benzyl substituted 4-aminocarbonyl-1,4-diazepane-2,5-diones were explored as human chymase inhibitors using structure-based drug design according to the X-ray cocrystal structure of chymase and compound 1. The optimization focused on the prime site led to the attainment of compounds that showed potent inhibitory activity, and among them, 18R shows a novel interaction mode. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2013.04.079

文献信息

• Discovery of novel series of 6-benzyl substituted 4-aminocarbonyl-1,4-diazepane-2,5-diones as human chymase inhibitors using structure-based drug design
  作者：Taisaku Tanaka、Hajime Sugawara、Hiroshi Maruoka、Seiichi Imajo、Tsuyoshi Muto

  DOI：10.1016/j.bmc.2013.04.079

  日期：2013.7

  A novel series of 6-benzyl substituted 4-aminocarbonyl-1,4-diazepane-2,5-diones were explored as human chymase inhibitors using structure-based drug design according to the X-ray cocrystal structure of chymase and compound 1. The optimization focused on the prime site led to the attainment of compounds that showed potent inhibitory activity, and among them, 18R shows a novel interaction mode. (C) 2013 Elsevier Ltd. All rights reserved.