4-{2-[7-(bis-tert-butoxycarbonylmethyl-amino)heptyl]-5-methoxyphenyl}piperazine-1-carboxylic acid tert-butyl ester | 557056-05-0

• 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: 4-{2-[7-(bis-tert-butoxycarbonylmethyl-amino)heptyl]-5-methoxyphenyl}piperazine-1-carboxylic acid tert-butyl ester
• 英文别名: Tert-butyl 4-[2-[7-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]heptyl]-5-methoxyphenyl]piperazine-1-carboxylate；tert-butyl 4-[2-[7-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]heptyl]-5-methoxyphenyl]piperazine-1-carboxylate
• CAS: 557056-05-0
• 化学式: C₃₅H₅₉N₃O₇
• 分子量: 633.869
• InChiKey: DNDWAKUMQBQDIT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.1
• 重原子数：
  45
• 可旋转键数：
  20
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.74
• 拓扑面积：
  97.8
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  2'-Carboxy-5-chloro-2,4-dihydroxybenzophenone 、 三氟乙酸 、 4-{2-[7-(bis-tert-butoxycarbonylmethyl-amino)heptyl]-5-methoxyphenyl}piperazine-1-carboxylic acid tert-butyl ester 反应 120.0h， 生成 2-{7-[7-(carboxymethyl-amino)-heptyl]-2-chloro-3-oxo-6-piperazin-1-yl-3H-xanthen-9-yl}-benzoic acid 、 2-{7-[7-(bis-carboxymethyl-amino)heptyl]-2-chloro-3-oxo-6-piperazine-1-yl-3H-xanthen-9-yl}benzoic acid bis(trifluoroacetate)
  参考文献：
  名称：

  Synthesis and Metal-Binding Properties of Chelating Fluorescein Derivatives

  摘要：

  Two routes to highly functionalized metal-chelating fluorescein derivatives have been pursued. Compound 3 is partially quenched by a variety of first-row transition metal ions in aqueous solution, with EC50 values ranging from 0.4 to 60 muM. Compounds of this type may find application in biological sensing.

  DOI：

  10.1021/ol0344570
• 作为产物：
  描述：

  7-(2-bromo-4-methoxyphenyl)heptanenitrile 在 Rh/Al₂O₃ tris-(dibenzylideneacetone)dipalladium(0) 、 氨 、 氢气 、 potassium carbonate 、 sodium t-butanolate 、 2-二环己膦基-2'-(N,N-二甲胺)-联苯 作用下， 以 乙醇 、 甲苯 、 乙腈 为溶剂， 20.0~90.0 ℃ 、101.33 kPa 条件下， 反应 41.0h， 生成 4-{2-[7-(bis-tert-butoxycarbonylmethyl-amino)heptyl]-5-methoxyphenyl}piperazine-1-carboxylic acid tert-butyl ester
  参考文献：
  名称：

  Synthesis and Metal-Binding Properties of Chelating Fluorescein Derivatives

  摘要：

  Two routes to highly functionalized metal-chelating fluorescein derivatives have been pursued. Compound 3 is partially quenched by a variety of first-row transition metal ions in aqueous solution, with EC50 values ranging from 0.4 to 60 muM. Compounds of this type may find application in biological sensing.

  DOI：

  10.1021/ol0344570