tert-butyl 12-(2-(N-(2,4-dimethoxybenzyl)-2-chloronicotinamido)-2-(6-chloropyridin-3-yl)acetamido)dodecylcarbamate | 1026147-11-4

• 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: tert-butyl 12-(2-(N-(2,4-dimethoxybenzyl)-2-chloronicotinamido)-2-(6-chloropyridin-3-yl)acetamido)dodecylcarbamate
• 英文别名: tert-butyl N-[12-[[2-[(6-chloropyridine-3-carbonyl)-[(2,4-dimethoxyphenyl)methyl]amino]-2-(6-chloropyridin-3-yl)acetyl]amino]dodecyl]carbamate
• CAS: 1026147-11-4
• 化学式: C₃₉H₅₃Cl₂N₅O₆
• 分子量: 758.786
• InChiKey: PFXAVNNZYHMVCU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9
• 重原子数：
  52
• 可旋转键数：
  23
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.51
• 拓扑面积：
  132
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  tert-butyl 12-(2-(N-(2,4-dimethoxybenzyl)-2-chloronicotinamido)-2-(6-chloropyridin-3-yl)acetamido)dodecylcarbamate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 5.0h， 以91%的产率得到N-(2-(12-aminododecylamino)-1-(6-chloropyridin-3-yl)-2-oxoethyl)-6-chloronicotinamide
  参考文献：
  名称：

  Solvent-free Ugi four-component condensation: application to synthesis of philanthotoxins-12 analogues

  摘要：

  Philanthotoxins-12 analogues was synthesized by a highly convergent approach, utilizing an efficient, simple, and convenient one-pot Ugi four-component solvent-free method as key step, followed by removal of the protecting groups in the presence of trifluoroacetic acid. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2008.02.051
• 作为产物：
  描述：

  6-氯烟酸 、 6-氯烟醛 、 12-(tert-butoxycarbonylamino)dodecylisocyanide 、 2,4-二甲氧基苯甲胺 反应 0.92h， 以83%的产率得到tert-butyl 12-(2-(N-(2,4-dimethoxybenzyl)-2-chloronicotinamido)-2-(6-chloropyridin-3-yl)acetamido)dodecylcarbamate
  参考文献：
  名称：

  Solvent-free Ugi four-component condensation: application to synthesis of philanthotoxins-12 analogues

  摘要：

  Philanthotoxins-12 analogues was synthesized by a highly convergent approach, utilizing an efficient, simple, and convenient one-pot Ugi four-component solvent-free method as key step, followed by removal of the protecting groups in the presence of trifluoroacetic acid. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2008.02.051

文献信息

• Solvent-free Ugi four-component condensation: application to synthesis of philanthotoxins-12 analogues
  作者：Nianjin Liu、Song Cao、Jingjing Wu、Jinlong Yu、Li Shen、Xin Feng、Xuhong Qian

  DOI：10.1016/j.tet.2008.02.051

  日期：2008.4

  Philanthotoxins-12 analogues was synthesized by a highly convergent approach, utilizing an efficient, simple, and convenient one-pot Ugi four-component solvent-free method as key step, followed by removal of the protecting groups in the presence of trifluoroacetic acid. (c) 2008 Elsevier Ltd. All rights reserved.