<3-aminopropyl><5-<<(2,2,2-trichloroethoxy)carbonyl>amino>pentyl>carbamic acid 1,1-dimethylethyl ester | 139408-46-1

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: <3-aminopropyl><5-<<(2,2,2-trichloroethoxy)carbonyl>amino>pentyl>carbamic acid 1,1-dimethylethyl ester
• 英文别名: tert-butyl N-(3-aminopropyl)-N-[5-(2,2,2-trichloroethoxycarbonylamino)pentyl]carbamate
• CAS: 139408-46-1
• 化学式: C₁₆H₃₀Cl₃N₃O₄
• 分子量: 434.791
• InChiKey: QXYQVNZSRJBHNW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.84
• 重原子数：
  26.0
• 可旋转键数：
  10.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  93.89
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  <3-aminopropyl><5-<<(2,2,2-trichloroethoxy)carbonyl>amino>pentyl>carbamic acid 1,1-dimethylethyl ester 在 potassium fluoride 、 Celite 、 肼 作用下， 以 甲醇 、 二氯甲烷 、 乙腈 为溶剂， 反应 26.0h， 生成 19-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-8,12-bis<(1,1-dimethylethoxy)carbonyl>-2,8,12,16-tetraazanonadecanoic acid 2,2,2-trichloroethyl ester
  参考文献：
  名称：

  Novel quaternary ammonium salt-containing polyamines from the Agelenopsis aperta funnel-web spider

  摘要：

  Two novel hydroxylamine-containing acylpolyamines, Agel 489a and Agel 505a, each bearing a terminal quaternary ammonium salt, were isolated from the venom of Agelenopsis aperta, a funnel-web spider found throughout the western United States. Published structures for these compounds were not consistent with our spectral data. On the basis of fast-atom bombardment (FAB) mass spectrometry and H-1 and C-13 NMR spectra, novel structures for Agel 489a and 505a are proposed. These structural assignments are confirmed by the total synthesis of Agel 489a.

  DOI：

  10.1021/jo00032a039
• 作为产物：
  描述：

  在 肼 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 23.0h， 生成 <3-aminopropyl><5-<<(2,2,2-trichloroethoxy)carbonyl>amino>pentyl>carbamic acid 1,1-dimethylethyl ester
  参考文献：
  名称：

  Novel quaternary ammonium salt-containing polyamines from the Agelenopsis aperta funnel-web spider

  摘要：

  Two novel hydroxylamine-containing acylpolyamines, Agel 489a and Agel 505a, each bearing a terminal quaternary ammonium salt, were isolated from the venom of Agelenopsis aperta, a funnel-web spider found throughout the western United States. Published structures for these compounds were not consistent with our spectral data. On the basis of fast-atom bombardment (FAB) mass spectrometry and H-1 and C-13 NMR spectra, novel structures for Agel 489a and 505a are proposed. These structural assignments are confirmed by the total synthesis of Agel 489a.

  DOI：

  10.1021/jo00032a039