1,4-di-(3β-(p-chlorophenyl)tropane-2β-carboxamide)-butane

• 分子结构分类: 有机化合物 - 生物碱及其衍生物 - 托烷生物碱
• 英文名称: 1,4-di-(3β-(p-chlorophenyl)tropane-2β-carboxamide)-butane
• 英文别名: (1R,2S,3S,5S)-3-(4-chlorophenyl)-N-[4-[[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]butyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
• 化学式: C₃₄H₄₄Cl₂N₄O₂
• 分子量: 611.655
• InChiKey: AHXRAUZDJFQCSL-KNEUHGCLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  42
• 可旋转键数：
  9
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  64.7
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2β-carboxy-3β-(p-chlorophenyl)tropane 在 水 、 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 三乙胺 作用下， 以 1,4-二氧六环 、 二氯甲烷 为溶剂， 反应 10.5h， 生成 1,4-di-(3β-(p-chlorophenyl)tropane-2β-carboxamide)-butane
  参考文献：
  名称：

  Bivalent biogenic amine reuptake inhibitors

  摘要：

  A series of aryltropane-based bivalent ligands was prepared and investigated for binding potency and for their ability to inhibit reuptake of human dopamine, serotonin and norepinephrine transporters. The bivalent ligand 4, comprised of linking an aryltropane by an octamethylene spacer showed high efficacy for the human dopamine transporter and had a discrimination ratio of 130. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00386-x

文献信息

• Bivalent biogenic amine reuptake inhibitors
  作者：Keith Fandrick、Xianqi Feng、Aaron Janowsky、Robert Johnson、John R Cashman

  DOI：10.1016/s0960-894x(03)00386-x

  日期：2003.7

  A series of aryltropane-based bivalent ligands was prepared and investigated for binding potency and for their ability to inhibit reuptake of human dopamine, serotonin and norepinephrine transporters. The bivalent ligand 4, comprised of linking an aryltropane by an octamethylene spacer showed high efficacy for the human dopamine transporter and had a discrimination ratio of 130. (C) 2003 Elsevier Science Ltd. All rights reserved.