1,4,7-tris(isobutyl)-1,4,7-triazacyclononane | 154599-00-5

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 1,4,7-tris(isobutyl)-1,4,7-triazacyclononane
• 英文别名: N,N',N''-triisobutyl-1,4,7-triazacyclononane；1,4,7-Tris(2-methylpropyl)-1,4,7-triazonane
• CAS: 154599-00-5
• 化学式: C₁₈H₃₉N₃
• 分子量: 297.528
• InChiKey: VWEWKLWSHXIKSL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  21
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  9.7
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1,4,7-tris(isobutyl)-1,4,7-triazacyclononane 以 氯仿 、 乙腈 为溶剂， 生成 iron(2+);trifluoromethanesulfonate;1,4,7-tris(2-methylpropyl)-1,4,7-triazonane;hydrate
  参考文献：
  名称：

  位阻三齿大环1,4,7-R3-1,4,7-三氮杂环壬烷的顺磁性二价过渡金属配合物（Fe，Co）的晶体结构和溶液行为：配位数5（R = i-Pr）和6 （R = i-Bu）。

  摘要：

  具有二价过渡的位阻大环三胺1,4,7-R3-1,4,7-三氮杂环壬烷（R = i-Pr，i-Pr3tacn，R = i-Bu，i-Bu3tacn）的配位化学金属已被调查。这些配体在厌氧条件下与三氟甲磺酸盐MII（CF3SO3）2（M = Fe，Co或Zn）形成一系列稳定的新型配合物。Fe（i-Pr3tacn）（CF3SO3）2（2），[Co（i-Pr3tacn）（SO3CF3）（H2O）]（CF3SO3）（3），[Co（i-Pr3tacn）（CH3CN）2]（ BPh4）2（4），Zn（i-Pr3tacn）（CF3SO3）2（5），[Fe（i-Bu3tacn）（CH3CN）2（CF3SO3）]（CF3SO3）（6），Fe（i-Bu3tacn）-已分离出（H2O）（CF3SO3）2（7）和Co（i-Bu3tacn）（CF3SO3）2（8）。这些顺磁性配合物在溶液中的行为通过其1H NMR光谱

  DOI：

  10.1021/ic000456h
• 作为产物：
  描述：

  1,4,7-三对甲苯磺酰基-1,4,7-三氮杂环壬烷 在 lithium aluminium tetrahydride 、 硫酸 、 三乙胺 作用下， 以 乙醚 、 二氯甲烷 、 乙腈 为溶剂， 反应 0.75h， 生成 1,4,7-tris(isobutyl)-1,4,7-triazacyclononane
  参考文献：
  名称：

  Catalytic O₂ activation with synthetic models of α-ketoglutarate dependent oxygenases

  摘要：

  一种三齿1,4,7-三氮杂环壬烷配体的铁络合物模拟了α-酮戊二酸（α-KG）依赖酶的结构和功能特征，并参与催化O2激活，与α-KG脱羧和硫化物氧化相耦合。

  DOI：

  10.1039/d0cc05942k

文献信息

• Bulky substituent effects on the iron(III) complexation of 1,4,7-triazacyclononane
  作者：Jonathan L. Sessler、John W. Sibert、Vincent Lynch

  DOI：10.1016/0020-1693(93)03718-p

  日期：1994.2

  The synthesis of two sterically encumbered macrocycles, N,N',N''-triisopropyl-1,4,7-triazacyclononane (1) and N,N',N''-triisobutyl-1,4,7-triazacyclononane (2), and their reactions with iron(III) have been investigated. In alcoholic solvents, a 1:1 mixture of either 1 or 2 and FeCl3 - 6H2O does not result in complex formation. Instead, the macrocycles are singly protonated with the iron being incorporated into the anion. The structure of (1-H)+(FeCl4)- was determined by single crystal X-ray methods. Crystals are orthorhombic, space group Pbca (No. 61), with the following unit cell parameters: a = 14.921(2), b = 17.765(2), c = 17.414(2) angstrom, V = 4616.0(10) angstrom3 and Z = 8. The structure of (2.H)+2(Fe2OCl6)2- was also determined. Crystals are triclinic, space group P1BAR (No. 2) with the following unit cell parameters: a = 9.3543(10), b = 10.1002(11), c = 14.4167(14) angstrom, alpha = 85.185(8), beta = 73.395(8), gamma = 73.198(8)-degrees, V = 1246.6(2) angstrom3 and Z = 2. The reactivity of 1 and 2 with iron(III) is then compared to that of the well-studied macrocycles, 1,4,7-triazacyclononane and N,N',N''-trimethyl-1,4,7-triazacyclononane. The inability of 1 and 2 to serve as ligands to iron(III) in protic media is attributed to steric interactions involving the bulky alkyl appendages of the macrocycles.
• CONJUGATES OF BIVALENT EVANS BLUE DYE DERIVATIVES AND METHODS OF USE
  申请人：THE UNITED STATES OF AMERICA, AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVIC

  公开号：US20220017495A1

  公开（公告）日：2022-01-20

  A compound of Formula (I) or a pharmaceutically acceptable ester, amide, solvate, or salt thereof, or a salt of such an ester or amide or a solvate of such an ester amide or salt, is disclosed. Compositions comprising the compound and methods of use are also disclosed. Those dimeric Evans Blue derivatives, denoted as N(tEB)2, reversibly bind two molecules of albumin via the two albumin binding regions of each NtEB in the dimer, resulting in significantly increased binding affinity to albumin and extended circulation half-life in vivo. Further, when the N(tEB)2 is conjugated to a peptide therapeutic, the in situ formation of the complex of N(tEB)2 with two albumin molecules resulted in increased resistance of the peptide therapeutic from proteolysis.
• Crystal Structures and Solution Behavior of Paramagnetic Divalent Transition Metal Complexes (Fe, Co) of the Sterically Encumbered Tridentate Macrocycles 1,4,7-R₃-1,4,7-Triazacyclononane:  Coordination Numbers 5 (R = <i>i</i>-Pr) and 6 (R = <i>i</i>-Bu)
  作者：Alain Diebold、Abdelaziz Elbouadili、Karl S. Hagen

  DOI：10.1021/ic000456h

  日期：2000.8.1

  [Co(i-Pr3tacn)(SO3CF3)(H2O)](CF3SO3) (3), [Co(i-Pr3tacn)(CH3CN)2](BPh4)2 (4), Zn(i-Pr3tacn)(CF3SO3)2 (5), [Fe(i-Bu3tacn)(CH3CN)2(CF3SO3)](CF3SO3) (6), Fe(i-Bu3tacn)-(H2O)(CF3SO3)2 (7), and Co(i-Bu3tacn)(CF3SO3)2 (8) have been isolated. The behavior of these paramagnetic complexes in solution is explored by their 1H NMR spectra. The solid-state structures of four complexes have been determined by X-ray single-crystal

  具有二价过渡的位阻大环三胺1,4,7-R3-1,4,7-三氮杂环壬烷（R = i-Pr，i-Pr3tacn，R = i-Bu，i-Bu3tacn）的配位化学金属已被调查。这些配体在厌氧条件下与三氟甲磺酸盐MII（CF3SO3）2（M = Fe，Co或Zn）形成一系列稳定的新型配合物。Fe（i-Pr3tacn）（CF3SO3）2（2），[Co（i-Pr3tacn）（SO3CF3）（H2O）]（CF3SO3）（3），[Co（i-Pr3tacn）（CH3CN）2]（ BPh4）2（4），Zn（i-Pr3tacn）（CF3SO3）2（5），[Fe（i-Bu3tacn）（CH3CN）2（CF3SO3）]（CF3SO3）（6），Fe（i-Bu3tacn）-已分离出（H2O）（CF3SO3）2（7）和Co（i-Bu3tacn）（CF3SO3）2（8）。这些顺磁性配合物在溶液中的行为通过其1H NMR光谱
• Catalytic O₂ activation with synthetic models of α-ketoglutarate dependent oxygenases
  作者：Brenda N. Sánchez-Eguía、Joan Serrano-Plana、Anna Company、Miquel Costas

  DOI：10.1039/d0cc05942k

  日期：——

  An iron complex with a tridentate 1,4,7-triazacyclononane ligand mimics structural and functional features of α-ketoglutarate (α-KG) dependent enzymes, and engages in catalytic O₂ activation coupled to α-KG decarboxylation and sulfide oxygenation.

  一种三齿1,4,7-三氮杂环壬烷配体的铁络合物模拟了α-酮戊二酸（α-KG）依赖酶的结构和功能特征，并参与催化O2激活，与α-KG脱羧和硫化物氧化相耦合。