(S)-N-(21-amino-1,1,1-trifluoro-16-oxo-2,2-bis(trifluoromethyl)-3, 6,9,12-tetraoxa-15-azahenicosan-17-yl)-14-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-3,6,9,12-tetraoxatetradecan-1-amide

• 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: (S)-N-(21-amino-1,1,1-trifluoro-16-oxo-2,2-bis(trifluoromethyl)-3, 6,9,12-tetraoxa-15-azahenicosan-17-yl)-14-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-3,6,9,12-tetraoxatetradecan-1-amide
• 英文别名: (2S)-6-amino-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-N-[2-[2-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]hexanamide
• 化学式: C₃₂H₄₉F₉N₄O₁₂
• 分子量: 852.746
• InChiKey: NQRXEEKQOYAZGI-DEOSSOPVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  57
• 可旋转键数：
  33
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.81
• 拓扑面积：
  195
• 氢给体数：
  3
• 氢受体数：
  22

反应信息

• 作为反应物：
  描述：

  (S)-N-(21-amino-1,1,1-trifluoro-16-oxo-2,2-bis(trifluoromethyl)-3, 6,9,12-tetraoxa-15-azahenicosan-17-yl)-14-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-3,6,9,12-tetraoxatetradecan-1-amide 、 2-巯基乙醇 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 以48%的产率得到N-((S)-21-amino-1,1,1-trifluoro-16-oxo-2,2-bis(trifluoromethyl)-3,6,9,12-tetraoxa-15-azahenicosan-17-yl)-14-(3-(2-hydroxyethylthio)-2,5-dioxopyrrolidin-1-yl)-3,6,9,12-tetraoxatetradecan-1-amide
  参考文献：
  名称：

  Synthesis and characterization of fluorinated conjugates of albumin

  摘要：

  A small fluorocarbon dendron that contains nine chemically identical fluorine atoms was covalently conjugated to albumin via a flexible linker. Two versions were made, which differ by 10% in the linker length. Both versions display split F-19 signal and much shorter F-19 longitudinal relaxation time than their small molecule counterparts. 10% difference in the flexible linker length has negligible impact on the F-19 signal. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jfluchem.2013.01.026
• 作为产物：
  描述：

  11-azido-3,6,9-trioxa-undecanyl p-toluenesulfonate 在 哌啶 、 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 N,N-二异丙基乙胺 、 6-氯-1-羟基苯并三氮唑 、 三苯基膦 、 三氟乙酸 作用下， 以 四氢呋喃 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 43.0h， 生成 (S)-N-(21-amino-1,1,1-trifluoro-16-oxo-2,2-bis(trifluoromethyl)-3, 6,9,12-tetraoxa-15-azahenicosan-17-yl)-14-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-3,6,9,12-tetraoxatetradecan-1-amide
  参考文献：
  名称：

  Synthesis and characterization of fluorinated conjugates of albumin

  摘要：

  A small fluorocarbon dendron that contains nine chemically identical fluorine atoms was covalently conjugated to albumin via a flexible linker. Two versions were made, which differ by 10% in the linker length. Both versions display split F-19 signal and much shorter F-19 longitudinal relaxation time than their small molecule counterparts. 10% difference in the flexible linker length has negligible impact on the F-19 signal. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jfluchem.2013.01.026

文献信息

• Synthesis and characterization of fluorinated conjugates of albumin
  作者：Xuyi Yue、Yue Feng、Y. Bruce Yu

  DOI：10.1016/j.jfluchem.2013.01.026

  日期：2013.8

  A small fluorocarbon dendron that contains nine chemically identical fluorine atoms was covalently conjugated to albumin via a flexible linker. Two versions were made, which differ by 10% in the linker length. Both versions display split F-19 signal and much shorter F-19 longitudinal relaxation time than their small molecule counterparts. 10% difference in the flexible linker length has negligible impact on the F-19 signal. (C) 2013 Elsevier B.V. All rights reserved.