1,4,7-tris-(N,N-bis(ethoxycarbonylmethyl)-10-[N-(Naphthalene-1-ylacetamide)])-1,4,7,10 tetraazacyclododecane | 1196879-26-1

• 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: 1,4,7-tris-(N,N-bis(ethoxycarbonylmethyl)-10-[N-(Naphthalene-1-ylacetamide)])-1,4,7,10 tetraazacyclododecane
• 英文别名: C8H16N4(CH2N(CH2COOEt)2)3(CH2CONHC10H7)；Ethyl 2-[[2-[4,7-bis[2-[bis(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-10-[2-(naphthalen-1-ylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-(2-ethoxy-2-oxoethyl)amino]acetate；ethyl 2-[[2-[4,7-bis[2-[bis(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-10-[2-(naphthalen-1-ylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-(2-ethoxy-2-oxoethyl)amino]acetate
• CAS: 1196879-26-1
• 化学式: C₅₀H₇₄N₈O₁₆
• 分子量: 1043.18
• InChiKey: GYPBFNVEQFDRBO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  74
• 可旋转键数：
  33
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  261
• 氢给体数：
  1
• 氢受体数：
  20

反应信息

• 作为反应物：
  描述：

  氯仿 、 1,4,7-tris-(N,N-bis(ethoxycarbonylmethyl)-10-[N-(Naphthalene-1-ylacetamide)])-1,4,7,10 tetraazacyclododecane 、 水 、 europium(III) trifluoromethanesulfonate 以 acetonitrile 为溶剂， 以69%的产率得到[Eu(C8H16N4(CH2N(CH2COOEt)2)3(CH2CONHC10H7)](CF3SO3)3*2CHCl3*water
  参考文献：
  名称：

  Selective Imaging of Damaged Bone Structure (Microcracks) Using a Targeting Supramolecular Eu(III) Complex As a Lanthanide Luminescent Contrast Agent

  摘要：

  The synthesis and photophysical evaluation of a new supramolecular lanthanide complex is described which was developed as a luminescent contrast agent for bone structure analysis. We show that the Eu(III) emission of this complex is not pH dependent within the physiological pH range and its steady state emission is not significantly modulated by a series of group I and II as well as D-metal ions and that this agent can be successfully employed to image mechanically formed cracks (scratches) in bone samples after 4 or 24 h, using confocal laser-scanning microscopy.

  DOI：

  10.1021/ja908006r
• 作为产物：
  描述：

  1-{N-(naphthalene-1-yl-acetamide)}-1,4,7,10-tetraazacyclododecane 、 N,N-diethylacetatochloroacetamide 在 三乙胺 作用下， 以 乙腈 为溶剂， 反应 168.17h， 以54%的产率得到1,4,7-tris-(N,N-bis(ethoxycarbonylmethyl)-10-[N-(Naphthalene-1-ylacetamide)])-1,4,7,10 tetraazacyclododecane
  参考文献：
  名称：

  Selective Imaging of Damaged Bone Structure (Microcracks) Using a Targeting Supramolecular Eu(III) Complex As a Lanthanide Luminescent Contrast Agent

  摘要：

  The synthesis and photophysical evaluation of a new supramolecular lanthanide complex is described which was developed as a luminescent contrast agent for bone structure analysis. We show that the Eu(III) emission of this complex is not pH dependent within the physiological pH range and its steady state emission is not significantly modulated by a series of group I and II as well as D-metal ions and that this agent can be successfully employed to image mechanically formed cracks (scratches) in bone samples after 4 or 24 h, using confocal laser-scanning microscopy.

  DOI：

  10.1021/ja908006r