(R)-3-(4-tert-butylphenoxy)pyrrolidine | 927691-23-4

• 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: (R)-3-(4-tert-butylphenoxy)pyrrolidine
• 英文别名: (3R)-3-(4-tert-butylphenoxy)pyrrolidine
• CAS: 927691-23-4
• 化学式: C₁₄H₂₁NO
• 分子量: 219.327
• InChiKey: QPBPBBLEQWUGSS-CYBMUJFWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  21.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  (R)-3-(4-tert-butylphenoxy)pyrrolidine 、 4-氯-6,7-二甲氧基喹唑啉 在 potassium carbonate 作用下， 以 甲苯 为溶剂， 反应 16.0h， 以45%的产率得到4-[(3R)-3-(4-tert-butylphenoxy)pyrrolidin-1-yl]-6,7-dimethoxyquinazoline
  参考文献：
  名称：

  Discovery of a Series of 6,7-Dimethoxy-4-pyrrolidylquinazoline PDE10A Inhibitors

  摘要：

  A papaverine based pharmacophore model for PDE10A inhibition was generated via SBDD and used to design a library of 4-amino-6,7-dimethoxyquinazolines. From this library emerged an aryl ether pyrrolidyl 6,7-dimethoxyquinazoline series that became the focal point for additional modeling, X-ray, and synthetic efforts toward increasing PDE10A inhibitory potency and selectivity versus PDE3A/B. These efforts culminated in the discovery of 29, a potent and selective brain penetrable inhibitor of PDE10A.

  DOI：

  10.1021/jm060653b
• 作为产物：
  描述：

  在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 以0.243 g的产率得到(R)-3-(4-tert-butylphenoxy)pyrrolidine
  参考文献：
  名称：

  Discovery of a Series of 6,7-Dimethoxy-4-pyrrolidylquinazoline PDE10A Inhibitors

  摘要：

  A papaverine based pharmacophore model for PDE10A inhibition was generated via SBDD and used to design a library of 4-amino-6,7-dimethoxyquinazolines. From this library emerged an aryl ether pyrrolidyl 6,7-dimethoxyquinazoline series that became the focal point for additional modeling, X-ray, and synthetic efforts toward increasing PDE10A inhibitory potency and selectivity versus PDE3A/B. These efforts culminated in the discovery of 29, a potent and selective brain penetrable inhibitor of PDE10A.

  DOI：

  10.1021/jm060653b

文献信息

• BENZOTHIOPHENE ESTROGEN RECEPTOR MODULATORS TO TREAT MEDICAL DISORDERS
  申请人：G1 Therapeutics, Inc.

  公开号：US20210171554A1

  公开（公告）日：2021-06-10

  This invention is a benzothiophene estrogen receptor modulator or its pharmaceutically acceptable salt, N-oxide, isotopic derivative, or prodrug thereof or a pharmaceutically acceptable composition thereof to treat an estrogen-related medical disorder. The invention also includes a combination thereof with another active agent such as a CDK inhibitor, including a CDK4/6 inhibitor, to treat a disorder mediated by the estrogen receptor, as described in more detail herein.
• Discovery of a Series of 6,7-Dimethoxy-4-pyrrolidylquinazoline PDE10A Inhibitors
  作者：Thomas A. Chappie、John M. Humphrey、Martin P. Allen、Kimberly G. Estep、Carol B. Fox、Lorraine A. Lebel、Spiros Liras、Eric S. Marr、Frank S. Menniti、Jayvardhan Pandit、Christopher J. Schmidt、Meihua Tu、Robert D. Williams、Feng V. Yang

  DOI：10.1021/jm060653b

  日期：2007.1.1

  A papaverine based pharmacophore model for PDE10A inhibition was generated via SBDD and used to design a library of 4-amino-6,7-dimethoxyquinazolines. From this library emerged an aryl ether pyrrolidyl 6,7-dimethoxyquinazoline series that became the focal point for additional modeling, X-ray, and synthetic efforts toward increasing PDE10A inhibitory potency and selectivity versus PDE3A/B. These efforts culminated in the discovery of 29, a potent and selective brain penetrable inhibitor of PDE10A.