tert-butyl N-[N-(benzylcarbamoyl)carbamimidoyl]carbamate

• 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: tert-butyl N-[N-(benzylcarbamoyl)carbamimidoyl]carbamate
• 化学式: C₁₄H₂₀N₄O₃
• 分子量: 292.338
• InChiKey: GVHHULBUNIRLOW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  21
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  106
• 氢给体数：
  3
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  tert-butyl N-[N-(benzylcarbamoyl)carbamimidoyl]carbamate 在 potassium tert-butylate 、 碘 作用下， 以 乙腈 为溶剂， 反应 18.0h， 生成
  参考文献：
  名称：

  基于三嗪的高度稳定的AADD型自互补四氢键合系统，无质子性

  摘要：

  基于AADD型自互补阵列的新型基于1,3,5-三嗪的四重氢键系统已经开发和表征。该系统在非极性溶剂（CDCl 3中的K dim > 1.9×10 7  m -1）中形成高度稳定的分子双链体，而没有与质子相关的问题，从而为超分子聚合物科学应用提供了前景。

  DOI：

  10.1002/chem.201605208
• 作为产物：
  描述：

  BOC-胍 以 二氯甲烷 、 乙腈 为溶剂， 反应 9.0h， 生成 tert-butyl N-[N-(benzylcarbamoyl)carbamimidoyl]carbamate
  参考文献：
  名称：

  TRIAZINE-BASED SELF-ASSEMBLING SYSTEM

  摘要：

  A Janus G-C base as building block for a triazine based self-assembly of formula (I), a process for the preparation, and its application in developing supramolecular polymers, peptide nucleic acids (PNAs) and smart polymers thereof. A triazine based self-assembly of formula (I): wherein, ‘R’ is selected from the group comprising of linear or branched unsubstituted and substituted C1-C7 alkyl, unsubstituted and substituted aryl, unsubstituted and substituted natural amino acids which may be protected, linear or branched unsubstituted and substituted C1-C7 alcohols, or linear or branched unsubstituted and substituted C1-C7 amines.

  公开号：

  US20240076274A1

文献信息

• Triazine-Based Highly Stable AADD-Type Self-Complementary Quadruple Hydrogen-Bonded Systems Devoid of Prototropy
  作者：Sanjeev Kheria、Suresh Rayavarapu、Amol S. Kotmale、Rajesh G. Gonnade、Gangadhar J. Sanjayan

  DOI：10.1002/chem.201605208

  日期：2017.1.18

  A new class of 1,3,5‐triazine‐based quadruple hydrogen‐bonded system featuring AADD‐type self‐complementary arrays has been developed and characterized. This system forms highly stable molecular duplex in non‐polar solvent (Kdim>1.9×107 m−1 in CDCl3) without prototropy‐related issues, raising its prospects for application in supramolecular polymer science.

  基于AADD型自互补阵列的新型基于1,3,5-三嗪的四重氢键系统已经开发和表征。该系统在非极性溶剂（CDCl 3中的K dim > 1.9×10 7  m -1）中形成高度稳定的分子双链体，而没有与质子相关的问题，从而为超分子聚合物科学应用提供了前景。
• Preorganizing Linear (Self-Complementary) Quadruple Hydrogen-Bonding Arrays Using Intramolecular Hydrogen Bonding as the Sole Force
  作者：Panchami Prabhakaran、Vedavati G. Puranik、Gangadhar J. Sanjayan

  DOI：10.1021/jo051768a

  日期：2005.11.1

  In this article we describe a rational approach for prefixing multiple cooperative binding sites in an ideal spatial arrangement on a structurally rigid backbone, constrained exclusively by intramolecular hydrogen bonding. The idea is exemplified by the ability of the self-assembling constructs la-e and 2a,b to form hydrogen-bonded dimers, whose structural preorganization has been solely effected by intramolecular hydrogen bonding. The readily accessible amidinourea backbone has been used as a common platform for the construction of a variety of such self-assembling systems. ESI mass spectrometry and single-crystal X-ray diffraction studies have been particularly effective in investigating the self-assembling propensities of these systems. Remarkably, most the H-bonded dimers reported herein undergo an unusual mode of self-assembly, using intermolecular four-membered ring hydrogen-bonded interaction, affording extended supramolecular networks.
• Rethinking the old antiviral drug moroxydine: Discovery of novel analogues as anti-hepatitis C virus (HCV) agents
  作者：Andrea Magri、Roisin Reilly、Nicolò Scalacci、Marco Radi、Michael Hunter、Manon Ripoll、Arvind H. Patel、Daniele Castagnolo

  DOI：10.1016/j.bmcl.2015.09.029

  日期：2015.11

  The discovery of a novel class of HCV inhibitors is described. The new amidinourea compounds were designed as isosteric analogues of the antiviral drug moroxydine. The two derivatives 11g and 11h showed excellent HCV inhibition activity and viability and proved to inhibit a step(s) of the RNA replication. The new compounds have been synthesized in only three synthetic steps from cheap building blocks and in high yields, thus turning to be promising drug candidates in the development of cheaper HCV treatments. (C) 2015 Elsevier Ltd. All rights reserved.
• TRIAZINE-BASED SELF-ASSEMBLING SYSTEM
  申请人：Council of Scientific and Industrial research

  公开号：US20240076274A1

  公开（公告）日：2024-03-07

  A Janus G-C base as building block for a triazine based self-assembly of formula (I), a process for the preparation, and its application in developing supramolecular polymers, peptide nucleic acids (PNAs) and smart polymers thereof. A triazine based self-assembly of formula (I): wherein, ‘R’ is selected from the group comprising of linear or branched unsubstituted and substituted C1-C7 alkyl, unsubstituted and substituted aryl, unsubstituted and substituted natural amino acids which may be protected, linear or branched unsubstituted and substituted C1-C7 alcohols, or linear or branched unsubstituted and substituted C1-C7 amines.
• Triazine-Based Janus G–C Nucleobase as a Building Block for Self-Assembly, Peptide Nucleic Acids, and Smart Polymers
  作者：Chhuttan L. Meena、Dharmendra Singh、Bhavya Kizhakeetil、Manasa Prasad、Malini George、Srinu Tothadi、Gangadhar J. Sanjayan

  DOI：10.1021/acs.joc.0c02530

  日期：2021.2.19