[(6-{3-[(Bis-tert-butoxycarbonylmethyl-amino)-methyl]-pyrazol-1-yl}-pyridin-2-ylmethyl)-tert-butoxycarbonylmethyl-amino]-acetic acid tert-butyl ester | 914083-71-9

• 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: [(6-{3-[(Bis-tert-butoxycarbonylmethyl-amino)-methyl]-pyrazol-1-yl}-pyridin-2-ylmethyl)-tert-butoxycarbonylmethyl-amino]-acetic acid tert-butyl ester
• CAS: 914083-71-9
• 化学式: C₃₄H₅₃N₅O₈
• 分子量: 659.824
• InChiKey: WQHULWRETIJHAZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.24
• 重原子数：
  47.0
• 可旋转键数：
  13.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  142.39
• 氢给体数：
  0.0
• 氢受体数：
  13.0

反应信息

• 作为反应物：
  描述：

  [(6-{3-[(Bis-tert-butoxycarbonylmethyl-amino)-methyl]-pyrazol-1-yl}-pyridin-2-ylmethyl)-tert-butoxycarbonylmethyl-amino]-acetic acid tert-butyl ester 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 以96%的产率得到
  参考文献：
  名称：

  A dual lanthanide probe suitable for optical (Tb3+ luminescence) and magnetic resonance imaging (Gd3+ relaxometry)

  摘要：

  A new polyaminocarboxylate ligand derived from N, C-pyrazolylpyridine was synthesized. The luminescence and relaxometry properties of its Tb3+ and Gd3+ chelates were investigated in aqueous solutions. The Tb3+ chelate is strongly luminescent having remarkable lifetime and quantum yield (tau = 1.82 ms and Phi = 0.42). The I/T-1 proton relaxivity at 20 MHz and 25 degrees C (5.3 s(-1) mM(-1)) of the Gd3+ chelate was found to be comparable to that of the clinically used Gd-DTPA. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.07.091
• 作为产物：
  描述：

  6-methyl-2-(3-methylpyrazol-1-yl)pyridine 在 N-溴代丁二酰亚胺(NBS) 、 偶氮二异丁腈 、 sodium carbonate 作用下， 以 四氯化碳 、 乙腈 为溶剂， 生成 [(6-{3-[(Bis-tert-butoxycarbonylmethyl-amino)-methyl]-pyrazol-1-yl}-pyridin-2-ylmethyl)-tert-butoxycarbonylmethyl-amino]-acetic acid tert-butyl ester
  参考文献：
  名称：

  A dual lanthanide probe suitable for optical (Tb3+ luminescence) and magnetic resonance imaging (Gd3+ relaxometry)

  摘要：

  A new polyaminocarboxylate ligand derived from N, C-pyrazolylpyridine was synthesized. The luminescence and relaxometry properties of its Tb3+ and Gd3+ chelates were investigated in aqueous solutions. The Tb3+ chelate is strongly luminescent having remarkable lifetime and quantum yield (tau = 1.82 ms and Phi = 0.42). The I/T-1 proton relaxivity at 20 MHz and 25 degrees C (5.3 s(-1) mM(-1)) of the Gd3+ chelate was found to be comparable to that of the clinically used Gd-DTPA. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.07.091