RTI 13 | 64091-46-9

• 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: RTI 13
• 英文别名: 3β-(benzoyloxy)-8-methyl-8-azabicyclo<3.2.1>octane-2β-carboxylic acid propyl ester；(1R)-3exo-benzoyloxy-tropane-2exo-carboxylic acid propyl ester；(1R)-3exo-Benzoyloxy-tropan-2exo-carbonsaeure-propylester；Propylbenzoylecgonine；propyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
• CAS: 64091-46-9
• 化学式: C₁₉H₂₅NO₄
• 分子量: 331.412
• InChiKey: VNLZTPINKMHMPX-VVLHAWIVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  24
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  55.8
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  丙醇 、 苯甲醯艾克寧 在 盐酸 作用下， 反应 48.0h， 以83%的产率得到RTI 13
  参考文献：
  名称：

  2.beta.-Substituted analogs of cocaine. Synthesis and inhibition of binding to the cocaine receptor

  摘要：

  The potencies of a series of 2-beta-substituted cocaine analogues to displace [H-3]-3-beta-fluorophenyl)tropane-2-beta-carboxylic acid methyl ester binding in rat striatal membranes demonstrate the requirement for a 2-beta-substituent with two hydrogen-bond acceptors. The insensitivity of the ester moiety to steric and electronic factors suggests its modification to provide site-specific irreversible ligands.

  DOI：

  10.1021/jm00079a017

文献信息

• Novy, American Chemical Journal, 1888, vol. 10, p. 145
  作者：Novy

  DOI：——

  日期：——
• 2.beta.-Substituted analogs of cocaine. Synthesis and inhibition of binding to the cocaine receptor
  作者：Anita H. Lewin、Yigong Gao、Philip Abraham、John W. Boja、Michael J. Kuhar、F. Ivy Carroll

  DOI：10.1021/jm00079a017

  日期：1992.1

  The potencies of a series of 2-beta-substituted cocaine analogues to displace [H-3]-3-beta-fluorophenyl)tropane-2-beta-carboxylic acid methyl ester binding in rat striatal membranes demonstrate the requirement for a 2-beta-substituent with two hydrogen-bond acceptors. The insensitivity of the ester moiety to steric and electronic factors suggests its modification to provide site-specific irreversible ligands.