[2-(tert-Butoxycarbonyl-{6-[2-(5-nitro-1H-imidazol-4-yl)-ethylcarbamoyl]-pyridin-2-ylmethyl}-amino)-ethyl]-carbamic acid tert-butyl ester | 216578-03-9

• 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: [2-(tert-Butoxycarbonyl-{6-[2-(5-nitro-1H-imidazol-4-yl)-ethylcarbamoyl]-pyridin-2-ylmethyl}-amino)-ethyl]-carbamic acid tert-butyl ester
• 英文别名: tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[[6-[2-(5-nitro-1H-imidazol-4-yl)ethylcarbamoyl]pyridin-2-yl]methyl]carbamate
• CAS: 216578-03-9
• 化学式: C₂₄H₃₅N₇O₇
• 分子量: 533.585
• InChiKey: IQYMKVKJVZQTBV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  38
• 可旋转键数：
  13
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  184
• 氢给体数：
  3
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  [2-(tert-Butoxycarbonyl-{6-[2-(5-nitro-1H-imidazol-4-yl)-ethylcarbamoyl]-pyridin-2-ylmethyl}-amino)-ethyl]-carbamic acid tert-butyl ester 在 palladium on activated charcoal 氢气 作用下， 以 甲醇 为溶剂， 反应 48.0h， 以95%的产率得到2-(N-(tert-Butoxycarbonyl)-N-{2-[(tert-butoxycarbonyl)amino]ethyl}aminomethyl)-N-[2-(5-aminoimidazol-4-yl)ethyl]pyridine-6-carboxamide
  参考文献：
  名称：

  Highficld, Jackie A.; Mehta, Lina K.; Patrick, John, Journal of the Chemical Society. Perkin transactions I, 1999, # 16, p. 2343 - 2351

  摘要：

  DOI：
• 作为产物：
  描述：

  6-甲酰基-2-吡啶甲酸甲酯 在 palladium on activated charcoal sodium hydroxide 、 氢气 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 作用下， 生成 [2-(tert-Butoxycarbonyl-{6-[2-(5-nitro-1H-imidazol-4-yl)-ethylcarbamoyl]-pyridin-2-ylmethyl}-amino)-ethyl]-carbamic acid tert-butyl ester
  参考文献：
  名称：

  Synthesis and properties of prodrugs activated in hypoxia to give bleomycin analogues

  摘要：

  Prodrugs bioreductively activated to bleomycin analogues are reported. The production of hydroxyl radicals in the presence of Fe(II) and dioxygen by both the prodrugs and the activated products are determined and their in vitro cytotoxicity measured. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00467-3

文献信息

• Highficld, Jackie A.; Mehta, Lina K.; Patrick, John, Journal of the Chemical Society. Perkin transactions I, 1999, # 16, p. 2343 - 2351
  作者：Highficld, Jackie A.、Mehta, Lina K.、Patrick, John、Candeias, Luis P.、Wardman, Peter

  DOI：——

  日期：——
• Synthesis and properties of prodrugs activated in hypoxia to give bleomycin analogues
  作者：Jackie A. Highfield、Lina K. Mehta、John Parrick、Luis P. Candeias、Peter Wardman

  DOI：10.1016/s0960-894x(98)00467-3

  日期：1998.9

  Prodrugs bioreductively activated to bleomycin analogues are reported. The production of hydroxyl radicals in the presence of Fe(II) and dioxygen by both the prodrugs and the activated products are determined and their in vitro cytotoxicity measured. (C) 1998 Elsevier Science Ltd. All rights reserved.