[3-(Methylcarbamoyl)pyridin-1-ium-1-yl]methyl 3-(aminomethyl)-5-methylhexanoate

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: [3-(Methylcarbamoyl)pyridin-1-ium-1-yl]methyl 3-(aminomethyl)-5-methylhexanoate
• 英文别名: [3-(methylcarbamoyl)pyridin-1-ium-1-yl]methyl 3-(aminomethyl)-5-methylhexanoate
• 化学式: C16H26N3O3+
• 分子量: 308.4
• InChiKey: PGXVOAVTRPUHQB-UHFFFAOYSA-O

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  22
• 可旋转键数：
  9
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  85.3
• 氢给体数：
  2
• 氢受体数：
  4

文献信息

• NOVEL COMPOUNDS, THEIR SYNTHESIS AND THEIR USES
  申请人：Sphaera Pharma Pte. Ltd

  公开号：EP2903614B1

  公开（公告）日：2021-09-29
• [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.