3-(dimethylcarbamoyl)-1-(((2-(4-isobutylphenyl)propanoyl)oxy)methyl)pyridin-1-ium iodide | 1402916-79-3

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: 3-(dimethylcarbamoyl)-1-(((2-(4-isobutylphenyl)propanoyl)oxy)methyl)pyridin-1-ium iodide
• 英文别名: [3-(Dimethylcarbamoyl)pyridin-1-ium-1-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate;iodide；[3-(dimethylcarbamoyl)pyridin-1-ium-1-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate;iodide
• CAS: 1402916-79-3
• 化学式: C₂₂H₂₉N₂O₃*I
• 分子量: 496.388
• InChiKey: WOCBLEQQQBAHHF-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  0.18
• 重原子数：
  28
• 可旋转键数：
  8
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  50.5
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  布洛芬 在 四丁基硫酸氢铵 、 碳酸氢钠 、 sodium iodide 作用下， 以 二氯甲烷 、 丙酮 、 乙腈 为溶剂， 反应 31.0h， 生成 3-(dimethylcarbamoyl)-1-(((2-(4-isobutylphenyl)propanoyl)oxy)methyl)pyridin-1-ium iodide
  参考文献：
  名称：

  [EN] SUBSTITUTED METHYLFORMYL REAGENTS AND METHOD OF USING SAME TO MODIFY PHYSICOCHEMICAL AND/OR PHARMACOKINETIC PROPERTIES OF COMPOUNDS
  [FR] RÉACTIFS DE MÉTHYLFORMYLE SUBSTITUÉ ET PROCÉDÉ D'UTILISATION DE CEUX-CI POUR MODIFIER DES PROPRIÉTÉS PHYSICOCHIMIQUES ET/OU PHARMACOCINÉTIQUES DE COMPOSÉS

  摘要：

  本发明涉及合成和应用新型手性/非手性取代甲基甲酰试剂，用于修改药物和/或生物活性物质，以改变未经修改的原始试剂产生的化合物的物理化学、生物学和/或药代动力学性质。

  公开号：

  WO2012137225A1

文献信息

• SUBSTITUTED METHYLFORMYL REAGENTS AND METHOD OF USING SAME TO MODIFY PHYSICOCHEMICAL AND/OR PHARMACOKINETIC PROPERTIES OF COMPOUNDS
  申请人：Dugar Sundeep

  公开号：US20140121367A1

  公开（公告）日：2014-05-01

  The present invention relates to the synthesis and application of novel chiral/achiral substituted methyl formyl reagents to modify pharmaceutical agents and/or biologically active substances to modify the physicochemical, biological and/or pharmacokinetic properties of the resulting compounds from the unmodified original agent.

  本发明涉及合成和应用新型手性/无手性取代甲基甲酰试剂来修饰药物和/或生物活性物质，以改变未经修饰的原始试剂的物理化学、生物学和/或药代动力学性质，从而得到改性后的化合物。
• NOVEL COMPOUNDS, THEIR SYNTHESIS AND THEIR USES
  申请人：Sphaera Pharma Pte Ltd.

  公开号：US20150252027A1

  公开（公告）日：2015-09-10

  The present invention discloses novel chemical compounds obtained by causing a covalent attachment of a modifying agent of the structure provided for formula 1, to a functional group or a heteroatom of a heterocyclic ring system in chemical compound with improved chemical and biological properties. Wherein: Y is DRUG-CO; DRUG-OCO; DRUG-NRCO, and X is selected from.

  本发明揭示了一种通过将结构为公式1的修饰剂共价连接到含有改进化学和生物性能的杂环环系的官能团或杂原子的化学化合物中而获得的新型化学化合物。其中：Y为DRUG-CO；DRUG-OCO；DRUG-NRCO，X从中选择。
• US9359376B2
  申请人：——

  公开号：US9359376B2

  公开（公告）日：2016-06-07
• US9556156B2
  申请人：——

  公开号：US9556156B2

  公开（公告）日：2017-01-31
• [EN] NOVEL COMPOUNDS, THEIR SYNTHESIS AND THEIR USES<br/>[FR] NOUVEAUX COMPOSÉS, LEUR SYNTHÈSE ET LEURS UTILISATIONS
  申请人：SPHAERA PHARMA PRIVATE LTD

  公开号：WO2014054058A2

  公开（公告）日：2014-04-10

  The present invention discloses novel chemical compounds obtained by causing a covalent attachment of a modifying agent of the structure provided for formula 1, to a functional group or a heteroatom of a heterocyclic ring system in chemical compound with improved chemical and biological properties; Wherein : Y is DRUG-CO; DRUG -OCO; DRUG-NRCO, and X is selected from. With a provisio that the modification can be done at more than one functional group in the DRUG. Alternatively : Y is DRUG-CR1 R2, and X is COR, CONRR2, COOR. With a provisio that the N of the drug is attached to CR1 R2. With a provisio that the modification can be done at more than one functional group in the DRUG. G can be selected from iodide, chloride, bromide, mesylate, tosylate or tetra flouroborate or any other pharmaceutically acceptable anion. G can be either one or more counter ions to balance the charge. R, R1 and R2 are independently H, C1-C8 straight or branched chain alkyl - optionally containing 1 -3 heteroatoms selected from O, N, S, SO, or SO2; 3-7 membered cycloalkyl optionally containing 1 -3 heteroatoms selected from O, N, S, SO, or SO2 and or lower alkyl, straight or branched alkyl, alkoxy; alkaryl, aryl, heteroaryl, or alkheteroaryl; or is independently is independently part of 3-7 membered ring optionally containing additional 1 -2 heteroatoms selected from, O, N, S, SO, SO2 and also be optionally substituted with alkoxy, F or CI. The present invention also discloses a method for obtaining these compounds.