(23-tert-Butoxycarbonylmethyl-1,15,19,19,25,25-hexamethyl-21,27-dioxo-2,5,8,11,14-pentaoxa-17,20,23,26-tetraaza-bicyclo[13.6.6]heptacos-17-yl)-acetic acid tert-butyl ester

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 大环内酰胺类
• 英文名称: (23-tert-Butoxycarbonylmethyl-1,15,19,19,25,25-hexamethyl-21,27-dioxo-2,5,8,11,14-pentaoxa-17,20,23,26-tetraaza-bicyclo[13.6.6]heptacos-17-yl)-acetic acid tert-butyl ester
• 英文别名: Tert-butyl 2-[1,15,19,19,25,25-hexamethyl-23-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-21,27-dioxo-2,5,8,11,14-pentaoxa-17,20,23,26-tetrazabicyclo[13.6.6]heptacosan-17-yl]acetate
• 化学式: C₃₆H₆₆N₄O₁₁
• 分子量: 730.94
• InChiKey: YEHVBERCLYKVPA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  51
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.89
• 拓扑面积：
  163
• 氢给体数：
  2
• 氢受体数：
  13

反应信息

• 作为反应物：
  描述：

  (23-tert-Butoxycarbonylmethyl-1,15,19,19,25,25-hexamethyl-21,27-dioxo-2,5,8,11,14-pentaoxa-17,20,23,26-tetraaza-bicyclo[13.6.6]heptacos-17-yl)-acetic acid tert-butyl ester 在 甲酸 作用下， 反应 2.0h， 以77%的产率得到(23-Carboxymethyl-1,15,19,19,25,25-hexamethyl-21,27-dioxo-2,5,8,11,14-pentaoxa-17,20,23,26-tetraaza-bicyclo[13.6.6]heptacos-17-yl)-acetic acid
  参考文献：
  名称：

  N-Functionalization of Poly(ethylene glycol)-Linked Mono- and Bis-dioxocyclams as Potential Ligands for Gd³⁺

  摘要：

  A number of highly functionalized dioxocyclams with acetic acid side chains on the secondary amine sites and ethylene glycol side chains on 6 and 13-positions (12a, 12b) or a tetra(ethylene glycol) side chain linking the 6 and 13 positions (15) were synthesized and characterized, as was a bis-dioxocyclam bridged across the 6 and 13 positions by tetra(ethylene glycol) groups (16). These were screened for their ability to complex Gd3+. Only ligands 15 and 16, having tetra(ethylene glycol) groups, formed such complexes.

  DOI：

  10.1021/jo030183i
• 作为产物：
  描述：

  溴乙酸叔丁酯 、 1,15,18,18,24,24-Hexamethyl-2,5,8,11,14-pentaoxa-17,20,23,26-tetraaza-bicyclo[13.6.6]heptacosane-16,22-dione 在 N,N-二异丙基乙胺 作用下， 以 乙腈 为溶剂， 反应 40.0h， 以70%的产率得到(23-tert-Butoxycarbonylmethyl-1,15,19,19,25,25-hexamethyl-21,27-dioxo-2,5,8,11,14-pentaoxa-17,20,23,26-tetraaza-bicyclo[13.6.6]heptacos-17-yl)-acetic acid tert-butyl ester
  参考文献：
  名称：

  N-Functionalization of Poly(ethylene glycol)-Linked Mono- and Bis-dioxocyclams as Potential Ligands for Gd³⁺

  摘要：

  A number of highly functionalized dioxocyclams with acetic acid side chains on the secondary amine sites and ethylene glycol side chains on 6 and 13-positions (12a, 12b) or a tetra(ethylene glycol) side chain linking the 6 and 13 positions (15) were synthesized and characterized, as was a bis-dioxocyclam bridged across the 6 and 13 positions by tetra(ethylene glycol) groups (16). These were screened for their ability to complex Gd3+. Only ligands 15 and 16, having tetra(ethylene glycol) groups, formed such complexes.

  DOI：

  10.1021/jo030183i

文献信息

• N-Functionalization of Poly(ethylene glycol)-Linked Mono- and Bis-dioxocyclams as Potential Ligands for Gd³⁺
  作者：Todd A. Brugel、L. S. Hegedus

  DOI：10.1021/jo030183i

  日期：2003.10.1

  A number of highly functionalized dioxocyclams with acetic acid side chains on the secondary amine sites and ethylene glycol side chains on 6 and 13-positions (12a, 12b) or a tetra(ethylene glycol) side chain linking the 6 and 13 positions (15) were synthesized and characterized, as was a bis-dioxocyclam bridged across the 6 and 13 positions by tetra(ethylene glycol) groups (16). These were screened for their ability to complex Gd3+. Only ligands 15 and 16, having tetra(ethylene glycol) groups, formed such complexes.