4-叔丁基双环[2.2.2]辛烷-1-羧酸 | 5605-13-0

• 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
• 中文名称: 4-叔丁基双环[2.2.2]辛烷-1-羧酸
• 英文名称: 4-tert-butylbicyclo<2.2.2>octane-1-carboxylic acid
• 英文别名: 4-t-Butylbicyclo<2.2.2>octan-1-carbonsaeure；4-tert-Butylbicyclo[2.2.2]octane-1-carboxylic acid；4-tert-butylbicyclo[2.2.2]octane-1-carboxylic acid
• CAS: 5605-13-0
• 化学式: C₁₃H₂₂O₂
• 分子量: 210.316
• InChiKey: SOJYAMYEQKRPAZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.92
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4-叔丁基双环[2.2.2]辛烷-1-羧酸 在 dimethyl sulfide borane 、 pyridinium chlorochromate 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 39.0h， 生成 1-tert-Butyl-4-(2,2-difluoro-vinyl)-bicyclo[2.2.2]octane
  参考文献：
  名称：

  Polar substituent effects on fluorine-19 chemical shifts of aryl and vinyl fluorides: a fluorine-19 nuclear magnetic resonance study of some 1,1-difluoro-2-(4-substituted-bicyclo[2.2.2]oct-1-yl)ethenes

  摘要：

  DOI：

  10.1021/jo00207a033
• 作为产物：
  描述：

  1-tert-butyl-4-methoxybicyclo<2.2.2>octane 在 氢碘酸 、 叔丁基锂 、 乙酸酐 作用下， 反应 24.25h， 生成 4-叔丁基双环[2.2.2]辛烷-1-羧酸
  参考文献：
  名称：

  Polar substituent effects on fluorine-19 chemical shifts of aryl and vinyl fluorides: a fluorine-19 nuclear magnetic resonance study of some 1,1-difluoro-2-(4-substituted-bicyclo[2.2.2]oct-1-yl)ethenes

  摘要：

  DOI：

  10.1021/jo00207a033

文献信息

• Antiviral agents. I. Bicyclo[2.2.2]octan- and -oct-2-enamines
  作者：Joel G. Whitney、W. A. Gregory、J. C. Kauer、J. R. Roland、Jack A. Snyder、R. E. Benson、E. C. Hermann

  DOI：10.1021/jm00296a021

  日期：1970.3
• NOVEL PHARMACEUTICAL COMPOSITION AND USE THEREOF
  申请人：Ascentage Pharma (Suzhou) Co., Ltd.

  公开号：US20200297704A1

  公开（公告）日：2020-09-24

  Disclosed is a pharmaceutical composition comprising (i) a compound of formula (I) or a pharmaceutically acceptable salt thereof; (ii) a CDK inhibitor or a pharmaceutically acceptable salt thereof, for the prevention and/or treatment of a disease mediated by MDM2 and/or CDK activity.
• MDM2 INHIBITOR AND A PLATINUM COMPOUND FOR CANCER TREATMENT
  申请人：Ascentage Pharma (Suzhou) Co., Ltd.

  公开号：US20210186939A1

  公开（公告）日：2021-06-24

  Provided herein is a method of treating, preventing, or alleviating one or more symptoms of a disorder, disease, or condition mediated by an MDM2 with an MDM2 inhibitor, e.g., a compound of Formula (I), and a platinum compound. Also provided herein is a method of inhibiting the growth of a cell with an MDM2 inhibitor and a platinum compound.
• Pharmaceutical Combination and Use Thereof
  申请人：ASCENTAGE PHARMA (SUZHOU) CO., LTD.

  公开号：US20220142975A1

  公开（公告）日：2022-05-12

  The invention discloses a novel pharmaceutical combination and a use thereof. The pharmaceutical combination comprises a compound of formula (I), a pharmaceutically acceptable salt thereof or a solvate thereof; and a compound of formula (II), a pharmaceutically acceptable salt thereof or a solvate thereof. The pharmaceutical combination can be used to treat cancer.
• Polar substituent effects on fluorine-19 chemical shifts of aryl and vinyl fluorides: a fluorine-19 nuclear magnetic resonance study of some 1,1-difluoro-2-(4-substituted-bicyclo[2.2.2]oct-1-yl)ethenes
  作者：William Adcock、Gaik B. Kok

  DOI：10.1021/jo00207a033

  日期：1985.4