1-[4-[N-(trichloroethoxycarbonyl)benzyloxyamino]butyl]-3-[4-[N-(tert-butyloxycarbonyl)benzyloxyamino]butyl]urea | 489452-98-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1-[4-[N-(trichloroethoxycarbonyl)benzyloxyamino]butyl]-3-[4-[N-(tert-butyloxycarbonyl)benzyloxyamino]butyl]urea
• 英文别名: 2,2,2-trichloroethyl N-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]butylcarbamoylamino]butyl]-N-phenylmethoxycarbamate
• CAS: 489452-98-4
• 化学式: C₃₁H₄₃Cl₃N₄O₇
• 分子量: 690.064
• InChiKey: SUQZLCDDAAHBDD-UHFFFAOYSA-N

物化性质

• 沸点：
  778.8±60.0 °C(Predicted)
• 密度：
  1.262±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.5
• 重原子数：
  45
• 可旋转键数：
  20
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  119
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  1-[4-[N-(trichloroethoxycarbonyl)benzyloxyamino]butyl]-3-[4-[N-(tert-butyloxycarbonyl)benzyloxyamino]butyl]urea 在 2,6-二甲基吡啶 、 sodium hydride 、 sodium iodide 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 25.0h， 生成 1-[4-[N-(trichloroethoxycarbonyl)benzyloxyamino]butyl]-3-[4-[N-(tert-butyloxycarbonyl)benzyloxyamino]butyl]-5-[4-[N-(allyloxycarbonyl)benzyloxyamino]butyl][1.3.5]triazinane-2,4,6-trione
  参考文献：
  名称：

  The Preparation of a Fully Differentiated “Multiwarhead” Siderophore Precursor

  摘要：

  A protected, fully differentiated siderophore analogue has been prepared so that "Trojan Horse" -like siderophore drug conjugates with different drugs can be synthesized. The key steps in the synthesis include controlled preparation of an unsymmetrical urea and its conversion to a fully differentiated isocyanurate by reaction with chloro(carbonyl) isocyanate.

  DOI：

  10.1021/jo026391c
• 作为产物：
  描述：

  N-(苄氧基)氨基甲酸叔丁酯 在 Raney 2800 nickel ammonium hydroxide 、 氨 、 sodium hydride 、 sodium iodide 作用下， 以 甲醇 、 水 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 70.0 ℃ 、310.27 kPa 条件下， 反应 18.33h， 生成 1-[4-[N-(trichloroethoxycarbonyl)benzyloxyamino]butyl]-3-[4-[N-(tert-butyloxycarbonyl)benzyloxyamino]butyl]urea
  参考文献：
  名称：

  The Preparation of a Fully Differentiated “Multiwarhead” Siderophore Precursor

  摘要：

  A protected, fully differentiated siderophore analogue has been prepared so that "Trojan Horse" -like siderophore drug conjugates with different drugs can be synthesized. The key steps in the synthesis include controlled preparation of an unsymmetrical urea and its conversion to a fully differentiated isocyanurate by reaction with chloro(carbonyl) isocyanate.

  DOI：

  10.1021/jo026391c

文献信息

• The Preparation of a Fully Differentiated “Multiwarhead” Siderophore Precursor
  作者：Aaron P. Murray、Marvin J. Miller

  DOI：10.1021/jo026391c

  日期：2003.1.1

  A protected, fully differentiated siderophore analogue has been prepared so that "Trojan Horse" -like siderophore drug conjugates with different drugs can be synthesized. The key steps in the synthesis include controlled preparation of an unsymmetrical urea and its conversion to a fully differentiated isocyanurate by reaction with chloro(carbonyl) isocyanate.