N,N'-ditosyl-1,2-diamino-3-oxapentane | 59945-34-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N,N'-ditosyl-1,2-diamino-3-oxapentane
• 英文别名: 1,7-ditosyl-4-oxa-1,7-diazaheptane；1,5-bis(p-tolylsulphonylamino)-3-oxapentane；N,N'-Bis(p-tolylsulfonyl)-1,5-diamino-3-oxapentane；bis-(2-tosylaminoethyl)ether；N,N'-(3-oxa-pentane-1,5-diyl)-bis-toluene-4-sulfonamide；N,N-(oxydiethane-2,1-diyl)bis(4-methylbenzenesulfonamide)；bis-[2-(toluene-4-sulfonylamino)-ethyl] ether；2,2′-oxybis(N-tosylethan-1-amine)；N,N'-Di-p-tosyl-3-oxa-1,5-pentandiamin；N,N'-(3-oxo-pentanediyl)-bis-toluene-4-sulfonamide；N,N'-(3-Oxo-pentandiyl)-bis-toluol-4-sulfonamid；p-MeC6H4SO2HN(CH2)2O(CH2)2NHSO2C6H4Me-p；4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethoxy]ethyl]benzenesulfonamide
• CAS: 59945-34-5
• 化学式: C₁₈H₂₄N₂O₅S₂
• 分子量: 412.531
• InChiKey: LUUIQKWJSXDLKT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  27
• 可旋转键数：
  10
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  118
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  N,N'-ditosyl-1,2-diamino-3-oxapentane 在 C₄H₉ONa 作用下， 生成 4,10-bis(p-tolylsulphonyl)-1,7-dioxa-4,10-diazacyclododecane
  参考文献：
  名称：

  Krakowiak, Krzysztof; Idowski, Pawel; Kotelko, Barbara, Polish Journal of Chemistry, 1983, vol. 57, # 10-12, p. 1381 - 1385

  摘要：

  DOI：
• 作为产物：
  描述：

  对甲苯磺酰胺 、 二氯乙醚 在 sodium hydroxide 作用下， 生成 N,N'-ditosyl-1,2-diamino-3-oxapentane
  参考文献：
  名称：

  Compound and compositions containing same

  摘要：

  公开号：

  US02031206A1

文献信息

• Design and synthesis of macrocyclic ligands for specific interaction with crystalline ettringite and demonstration of a viable mechanism for the setting of cement
  作者：Jonathan L. W. Griffin、Peter V. Coveney、Andrew Whiting、Roger Davey

  DOI：10.1039/a902760b

  日期：——

  Cementitious materials are among those most widely used by mankind while being among the least well understood. The detailed physicochemical processes involved in the hydration and setting of cement slurries are very complex, and a clearly defined quantitative account is still lacking; indeed, even the composition of the cement powder itself is not known exactly. Still less has there been any understanding of the mechanism by which numerous known retarders of the cement setting process act. In this article, we detail the synthesis of novel macrocyclic organophosphonate retarders 1a and 2a which were developed by rational methods. Attempts to synthesise these compounds as phosphonate ester derivatives were universally unsuccessful, however direct modification of the parent hexaaza- (3) and trioxatriaza-18-crown-6 (5) derivatives was successful, to provide the phosphonic acids 1b and 2b respectively. Subsequent testing of these compounds showed their ability to inhibit the growth of crystalline ettringite and delay the setting of cement. These results support the hypothesis that the formation of crystalline ettringite is the rate determining step in the setting of cement.

  水硬性材料是人类使用最广泛却最不为人所了解的材料之一。水泥浆体的水化和凝结涉及的详细的物理化学过程非常复杂，目前仍缺乏明确的定量解释；事实上，甚至连水泥粉体的成分也无法确切知晓。更不用说，对于已知的大量抑制水泥凝结过程的缓凝剂的作用机理也缺乏了解。在本文中，我们详细介绍了新型大环有机膦酸酯缓凝剂1a和2a的合成过程，这些缓凝剂是通过合理方法开发的。然而，尝试将这些化合物合成磷酸酯衍生物均未成功，相反，直接修饰母体六氮杂（3）和三氧三氮杂-18-冠-6（5）衍生物获得了成功，分别得到了膦酸1b和2b。随后对这些化合物的测试表明，它们能够抑制结晶钙矾石的生长并延缓水泥的凝结。这些结果支持了如下假设：结晶钙矾石的形成是水泥凝结速率的决定步骤。
• [EN] NEW 6-OXA-3,9, 15-TRIAZA-BICYCLO[9.3.1 ]PENTADEC A- 1 ( 14), 1 1 ( 15), 12-TRIENE DERIVATIVES BASED COMPOUNDS AND THEIR APPLICATION AS LIGANDS OF ESSENTIAL METAL ION BASED MRI AND 52MN BASED PET CONTRAST AGENTS<br/>[FR] NOUVEAUX COMPOSÉS À BASE DE DÉRIVÉS DE 6-OXA-3,9,15-TRIAZA-BICYCLO[9.3.1]PENTADÉCA-1(14),11(15),12-TRIENE ET LEUR APPLICATION À TITRE DE LIGANDS D'AGENTS DE CONTRASTE IRM ESSENTIELS À BASE D'IONS MÉTALLIQUES ET D'AGENTS DE CONTRASTE PET ESSENTIELS À BASE DE 52MN
  申请人：DEBRECENI EGYETEM

  公开号：WO2017089849A1

  公开（公告）日：2017-06-01

  The one subject of the invention is the compounds of general formula (I), their isomers, their physiologically acceptable salts and/or Mn(ll), Fe(ll), Fe(lll), Co(ll) and Ni(ll) complexes and their application: where R1| = - OH or -NR 3 R 4 amide functionality

  本发明的一个主题是一般式(I)的化合物，它们的异构体，它们的生理上可接受的盐和/或Mn(ll)、Fe(ll)、Fe(lll)、Co(ll)和Ni(ll)配合物及其应用：其中R1| = - OH或-NR 3 R 4 酰胺官能团
• Oxyaapa: A Picolinate-Based Ligand with Five Oxygen Donors that Strongly Chelates Lanthanides
  作者：Aohan Hu、Ivan Keresztes、Samantha N. MacMillan、Yang Yang、Erdong Ding、Warren R. Zipfel、Robert A. DiStasio、John W. Babich、Justin J. Wilson

  DOI：10.1021/acs.inorgchem.0c00372

  日期：2020.4.6

  Coordination compounds of the lanthanide ions (Ln3+) have important applications in medicine due to their photophysical, magnetic, and nuclear properties. To effectively use the Ln3+ ions for these applications, chelators that stably bind them in vivo are required to prevent toxic side effects that arise from localization of these ions in off-target tissue. In this study, two new picolinate-containing

  镧系离子（Ln 3+）的配位化合物由于其光物理，磁性和核性质而在医学中具有重要的应用。为了有效地将Ln 3+离子用于这些应用，需要在体内稳定结合它们的螯合剂，以防止由于这些离子在脱靶组织中的定位而引起的毒副作用。在这项研究中，制备了两个新的含吡啶甲酸的螯合剂，七齿配体OxyMepa和非齿配体Oxyaapa，并彻底研究了它们与Ln 3+离子的配位化学以评估其在医学中的适用性。这些螯合剂的质子常数及其Ln 3+的稳定性常数复合体进行了评估。两种配体均表现出对小的Ln 3+离子的热力学偏好。OxyMepa和Oxyaapa的log K LuL分别为12.21和21.49，表明非齿型Oxyaapa形成的复合物的稳定性显着高于七齿型OxyMepa。获得了Lu 3+配合物的X射线晶体结构，表明Oxyaapa使Lu 3+的配位球饱和，而OxyMepa为结合的水配体留下了另外的开放配位点。用NMR光谱进行的溶液结构研究表明，在Ln
• Electrochemical CO₂ Reduction — The Effect of Chalcogenide Exchange in Ni-Isocyclam Complexes
  作者：Philipp Gerschel、Beatrice Battistella、Daniel Siegmund、Kallol Ray、Ulf-Peter Apfel

  DOI：10.1021/acs.organomet.0c00129

  日期：2020.5.11

  precursors for a heterogeneous catalysis. Moreover, the heterogeneous species generated from the O- and S-containing complexes enable a catalytic hydride transfer to acetonitrile, resulting in the generation of acetaldehyde. The incorporation of selenium, however, resulted in loss of CO2 reduction activity, mainly leading to hydrogen generation that is also catalyzed by a heterogeneous electrodeposit

  在众多均匀的电化学CO 2还原催化剂中，[Ni（cyclam）] 2+被认为是最有效的催化剂之一。同样，据报道[Ni（isocyclam）] 2+可以实现电化学CO 2转化，但受到的关注明显较少。然而，对于两种催化剂，从未报道过硫属元素原子有意取代单个氮供体基团。在这项工作中，我们报告了一系列具有ON 3 }，SN 3 }，SeN 3 }和N 4 }部分的基于异环素的Ni配合物，并研究了氮/硫族元素取代对电化学CO 2的影响减少。[Ni（isocyclam）] 2+在该系列中显示出最高的CO 2还原选择性，法拉第效率为-1.20 V时产生CO的法拉第效率，为86％，并用作均相催化剂，而O-和含S的Ni络合物在大约5℃时具有可比的催化活性。0.3 V温和的过电势，但倾向于在电极上形成沉积物，充当非均相催化的前体。此外，由含O和S的络合物生成的异质物质能够将催化氢化物转移至乙腈，从而生成乙醛。然而，硒的掺入导致CO
• “Bidentate” and “tridentate” sulfonamide ligands for titanium complexes: crystal structures and solution dynamics elucidating an η2 or η3-coordination mode
  作者：Satoshi Hamura、Takashi Oda、Yasuaki Shimizu、Kouki Matsubara、Hideo Nagashima

  DOI：10.1039/b110481k

  日期：——

  Highly air- and moisture-sensitive complexes having sulfonamide ligands, (TsNR)2Ti(NMe2)2 (Ts = p-MeC6H4SO2), were prepared by treatment of two equivalents of TsNHR with Ti(NMe2)4 at room temperature. One of the compounds, where R = i-Pr (1), was studied in detail; the crystal structure of 1 revealed that both of the TsNi-Pr ligands were bound to the metal in an η2-coordination mode. Solution dynamics of 1 showed that an η1/η2 interconversion occurred above 60 °C with an activation energy of 15.8 kcal mol−1. Treatment of Ti(NMe2)4 with the sulfonamide TsHN(CH2)2O(CH2)2NHTs (3), led to the formation of [TsN(CH2)2O(CH2)2NTs]Ti(NMe2)2 (2) in high yield, in which the sulfonamide moiety was coordinated to the titanium center in an η3 (NON) mode. No sign of η1/η2 interconversion of the sulfonamide ligands was seen in solution. Treatment of 2 with Me3SiCl resulted in the formation of [TsN(CH2)2O(CH2)2NTs}Ti(NMe2)Cl]2 (4) and [TsN(CH2)2O(CH2)2NTs}TiCl2]2 (5). An X-ray structure determination of 4 revealed that sulfonyl oxygen bridging resulted in the formation of an eight membered ring.

  通过在室温下用 Ti(NMe2)4 处理两当量的 TsNHR，制备出了具有磺酰胺配体 (TsNR)2Ti(NMe2)2 (Ts = p-MeC6H4SO2)的对空气和湿气高度敏感的配合物。对其中一种 R = i-Pr 的化合物（1）进行了详细研究；1 的晶体结构显示，两种 TsNi-Pr 配体均以δ-2 配位模式与金属结合。1 的溶液动力学显示，δ-1/δ-2 相互转化发生在 60 °C 以上，活化能为 15.8 kcal molâ1 。用磺酰胺 TsHN(CH2)2O(CH2)2NHTs（3）处理 Ti(NMe2)4，可生成高产率的 [TsN(CH2)2O(CH2)2NTs]Ti(NMe2)2（2）。磺酰胺配体在溶液中没有δ-1/δ-2 相互转化的迹象。用 Me3SiCl 处理 2 会生成 [TsN(CH2)2O(CH2)2NTs}Ti(NMe2)Cl]2 (4) 和 [TsN(CH2)2O(CH2)2NTs}TiCl2]2 (5)。4 的 X 射线结构测定显示，磺酰基氧桥接形成了一个八分子环。