3-(1,4,8,11-Tetraazacyclotetradecan-1-yl)propionic acid | 107265-45-2

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 3-(1,4,8,11-Tetraazacyclotetradecan-1-yl)propionic acid
• 英文别名: 3-(1,4,8,11-tetraazacyclotetradec-1-yl) propionic acid；3-(1,4,8,11-tetraazacyclotetradec-1-yl)propionic acid；(1-carboxypropyl)cyclam；3-(1,4,8,11-Tetrazacyclotetradec-1-yl)propanoic acid
• CAS: 107265-45-2
• 化学式: C₁₃H₂₈N₄O₂
• 分子量: 272.391
• InChiKey: ZMTZMXMEGARCOT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -3.3
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.92
• 拓扑面积：
  76.6
• 氢给体数：
  4
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  二碳酸二叔丁酯 、 3-(1,4,8,11-Tetraazacyclotetradecan-1-yl)propionic acid 以 乙腈 为溶剂， 以87.4%的产率得到3-(4,8,11-tris(t-butyloxycarbamoyl)-1,4,8,11-tetraazacyclotetradec-1-yl)propionic acid
  参考文献：
  名称：

  10.1039/b40208h

  摘要：

  DOI：

  10.1039/b40208h
• 作为产物：
  描述：

  N,N'-二(2-氨乙基)-1,3-丙二胺 在 lithium hydroxide 、 sodium hydroxide 、 硫酸 、 potassium carbonate 作用下， 以 乙醚 、 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 65.0h， 生成 3-(1,4,8,11-Tetraazacyclotetradecan-1-yl)propionic acid
  参考文献：
  名称：

  Meunier, I.; Mishra, A. K.; Hanquet, B., Canadian Journal of Chemistry, 1995, vol. 73, # 5, p. 685 - 695

  摘要：

  DOI：

文献信息

• The computation of lipophilicities of 64Cu PET systems based on a novel approach for fluctuating charges
  作者：Peter Comba、Bodo Martin、Avik Sanyal、Holger Stephan

  DOI：10.1039/c3dt51049b

  日期：——

  A QSPR scheme for the computation of lipophilicities of 64Cu complexes was developed with a training set of 24 tetraazamacrocylic and bispidine-based CuII compounds and their experimentally available 1-octanol–water distribution coefficients. A minimum number of physically meaningful parameters were used in the scheme, and these are primarily based on data available from molecular mechanics calculations, using an established force field for CuII complexes and a recently developed scheme for the calculation of fluctuating atomic charges. The developed model was also applied to an independent validation set and was found to accurately predict distribution coefficients of potential 64Cu PET (positron emission tomography) systems. A possible next step would be the development of a QSAR-based biodistribution model to track the uptake of imaging agents in different organs and tissues of the body. It is expected that such simple, empirical models of lipophilicity and biodistribution will be very useful in the design and virtual screening of positron emission tomography (PET) imaging agents.

  利用由 24 种四氮杂环己烷和双脒基 CuII 化合物组成的训练集及其实验获得的 1-辛醇-水分配系数，开发了一种用于计算 64Cu 复合物亲油性的 QSPR 方案。该方案使用了最少的有物理意义的参数，这些参数主要基于分子力学计算中获得的数据，使用了已建立的 CuII 复合物力场和最近开发的波动原子电荷计算方案。开发的模型还被应用于一个独立的验证集，结果发现该模型能准确预测潜在的 64Cu PET（正电子发射断层扫描）系统的分布系数。下一步可能是开发基于 QSAR 的生物分布模型，以跟踪成像剂在人体不同器官和组织中的吸收情况。预计这种简单的亲脂性和生物分布经验模型将对正电子发射断层成像剂的设计和虚拟筛选非常有用。
• Use of transition metal complexes with nitrogen-containing polydentate ligands as a bleaching catalyst and bleaching agent composition
  申请人：Kunz Ulrike

  公开号：US20050032661A1

  公开（公告）日：2005-02-10

  The present invention is directed to transition metal complexes that are used as bleaching catalysts for peroxy compounds. The complexes contain a pentadentate ligand, which can be open-chain or cyclic. The ligand has the structure: wherein in cyclic ligands the two R 1 together form Preferred complexes are:

  本发明涉及用作过氧化物漂白催化剂的过渡金属配合物。这些配合物包含一个五齿配体，可以是开链或环状的。该配体的结构为：其中在环状配体中，两个R1一起形成。优选的配合物为：
• Fensterbank, Helene; Zhu, Jiarong; Riou, Didier, Journal of the Chemical Society. Perkin transactions I, 1999, # 7, p. 811 - 815
  作者：Fensterbank, Helene、Zhu, Jiarong、Riou, Didier、Larpent, Chantai

  DOI：——

  日期：——
• Cyclam κ⁴ to κ³ Ligand Denticity Change Upon Mono-N-Substitution with a Carboxypropyl Pendant Arm in a Ruthenium Nitrosyl Complex
  作者：Fábio G. Doro、Eduardo E. Castellano、Luiz A. B. Moraes、Marcos N. Eberlin、Elia Tfouni

  DOI：10.1021/ic702078p

  日期：2008.5.19

  The complex fac-[Ru(NO)Cl-2(kappa N-3(4),N-8,N-11(1-carboxypropyl)cyclam)]CI center dot H2O (1-carboxypropyl)cyclam = 3-(1,4,8,11-tetraazacyclotetradecan-1-yl)propionic acid) was prepared in a one pot reaction by mixing equimolar amounts of RuNOCl3 and (1-carboxypropyl)cyclam and was characterized by X-ray crystallography, electrospray ionization tandem mass spectrometry (ESI-MS/MS), elemental analysis, NMR, and electronic and vibrational (IR) spectroscopies. fac-[Ru(NO)Cl-2(kappa N-3(4) 4,N-8,N-11(l-carboxypropyl)cyclam)]Cl center dot H2O crystallizes in the triclinic, space group P (1) over bar, No. 2, with unit cell parameters of a = 8.501 (1) angstrom, b = 9.157(1) angstrom, c = 14.200(1) angstrom, alpha = 72.564(5)degrees, beta = 82.512(5)degrees, gamma = 80.308(5)degrees, and Z = 2. The Ru-N interatomic distance and bond angle in the [Ru-NO] unit are 1.739(2) angstrom and 167.7(2)degrees, respectively. ESI-MS/MS shows characteristic dissociation chemistry that initiates by HCl or NO loss. The IR spectrum displays a v(NO) at 1881 cm(-1) indicating a nitrosonium, character. The electronic spectrum shows absorptions bands at 264 nm (log epsilon = 3.27), 404 nm (log epsilon = 2.53), and 532 nm (log epsilon = 1.88). H-1 and C-13 NMR are in agreement with the proposed molecular structure, which shows a very singular architecture where the cyclam ring N (with the carboxypropyl pendant arm) is not coordinated to the ruthenium resulting in a kappa(3) instead of the expected kappa(4) denticity.
• TRANSPORTEURS DE NO A BASE DE COMPLEXES POLYAZAMACROCYCLES
  申请人：L'AIR LIQUIDE, SOCIETE ANONYME POURL'ETUDE ET L'EXPLOITATION DES PROCEDES GEORGES CLAUDE

  公开号：EP0983283A1

  公开（公告）日：2000-03-08