1,3-Benzodioxol-5-ylmethyl carbonochloridate | 937186-95-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并间二氧杂环戊烯类
• 英文名称: 1,3-Benzodioxol-5-ylmethyl carbonochloridate
• CAS: 937186-95-3
• 化学式: C₉H₇ClO₄
• 分子量: 214.605
• InChiKey: YYVFDDQEWXFZPX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  44.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  ((3R,4S)-4-((4-(allylamino)piperidin-1-yl)methyl)-3-hydroxy-3-phenylpyrrolidin-1-yl)(cyclopentyl)methanone 、 1,3-Benzodioxol-5-ylmethyl carbonochloridate 在 N,N-二异丙基乙胺 作用下， 生成 benzo[d][1,3]dioxol-5-ylmethyl allyl(1-(((3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl)methyl)piperidin-4-yl)carbamate
  参考文献：
  名称：

  Studies on the structure–activity relationship of 1,3,3,4-tetra-substituted pyrrolidine embodied CCR5 receptor antagonists. Part 1: Tuning the N-substituents

  摘要：

  A novel series of CCR5 antagonists has been identified, utilizing the lead, nifeviroc, which were further modified based on bioisosteric principles. Lead optimization was pursued by balancing potential toxicity and potency. Potent analogues with low toxic properties were successfully developed by formation of urea and amide bonds at the nitrogen at position 4- of the pyrrolidine ring. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.05.102
• 作为产物：
  描述：

  胡椒醇 、 三光气 在 N,N-二异丙基乙胺 作用下， 生成 1,3-Benzodioxol-5-ylmethyl carbonochloridate
  参考文献：
  名称：

  Studies on the structure–activity relationship of 1,3,3,4-tetra-substituted pyrrolidine embodied CCR5 receptor antagonists. Part 1: Tuning the N-substituents

  摘要：

  A novel series of CCR5 antagonists has been identified, utilizing the lead, nifeviroc, which were further modified based on bioisosteric principles. Lead optimization was pursued by balancing potential toxicity and potency. Potent analogues with low toxic properties were successfully developed by formation of urea and amide bonds at the nitrogen at position 4- of the pyrrolidine ring. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.05.102

文献信息

• NOVEL VINBLASTINE DERIVATIVES, THEIR PREPARATION, USE AND PHARMACEUTICAL COMPOSITIONS COMPRISING THE SAID DERIVATIVES
  申请人：Hu Lihong

  公开号：US20100113498A1

  公开（公告）日：2010-05-06

  The invention provides vinblastine derivatives represented by the following formula 1 or their physiologically acceptable salts, their preparation, use and pharmaceutical compositions comprising the said derivatives. The said vinblastine derivatives show inhibiting activities against tumor cell lines and can be used as medicaments for treating malignant tumors.

  该发明提供了以下式1所表示的长春碱衍生物或其生理上可接受的盐，它们的制备、用途以及包含所述衍生物的药物组合物。所述长春碱衍生物对肿瘤细胞系表现出抑制活性，可用作治疗恶性肿瘤的药物。
• US8168647B2
  申请人：——

  公开号：US8168647B2

  公开（公告）日：2012-05-01
• Studies on the structure–activity relationship of 1,3,3,4-tetra-substituted pyrrolidine embodied CCR5 receptor antagonists. Part 1: Tuning the N-substituents
  作者：Li Ben、Eric Dale Jones、Enkun Zhou、Chen Li、Dean Cameron Baylis、Shanghai Yu、Miao Wang、Xing He、Jonathan Alan Victor Coates、David Ian Rhodes、Gang Pei、John Joseph Deadman、Xin Xie、Dawei Ma

  DOI：10.1016/j.bmcl.2010.05.102

  日期：2010.7

  A novel series of CCR5 antagonists has been identified, utilizing the lead, nifeviroc, which were further modified based on bioisosteric principles. Lead optimization was pursued by balancing potential toxicity and potency. Potent analogues with low toxic properties were successfully developed by formation of urea and amide bonds at the nitrogen at position 4- of the pyrrolidine ring. (C) 2010 Elsevier Ltd. All rights reserved.