Bromo-cycloheptyl-acetic acid methyl ester | 900535-39-9

• 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
• 英文名称: Bromo-cycloheptyl-acetic acid methyl ester
• 英文别名: Methyl 2-bromo-2-cycloheptylacetate
• CAS: 900535-39-9
• 化学式: C₁₀H₁₇BrO₂
• 分子量: 249.148
• InChiKey: ZKMHWXUGZJETCD-UHFFFAOYSA-N

物化性质

• 沸点：
  274.3±13.0 °C(Predicted)
• 密度：
  1.291±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  Bromo-cycloheptyl-acetic acid methyl ester 在 lithium aluminium tetrahydride 、 N-羟基-7-氮杂苯并三氮唑 、 草酰氯 、 四丁基碘化铵 、 三乙酰氧基硼氢化钠 、 potassium carbonate 、 二甲基亚砜 、 三乙胺 、 N,N-二异丙基乙胺 、 三氟乙酸 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 四氢呋喃 、 二氯甲烷 、 1,2-二氯乙烷 、 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 生成 (R)-3-{(R)-1-(4-Chloro-benzyl)-2-[4-(1-cycloheptyl-2-diethylamino-ethyl)-piperazin-1-yl]-2-oxo-ethylcarbamoyl}-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester
  参考文献：
  名称：

  Privileged structure based ligands for melanocortin-4 receptors—Aliphatic piperazine derivatives

  摘要：

  Aliphatic carbocyclic replacement of the benzyl group of compound I yielded compounds with high affinity for the melanocortin-4 receptor (MC4R). Compounds with a cyclohexyl group showed a consistent high affinity, while different polar groups with less basicity were good replacements for the original diethyl amines. Substitution of the polar group found in these privileged structures with an aliphatic moiety produced compounds with high affinity for MC4R. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.04.002
• 作为产物：
  描述：

  cycloheptyl-acetyl chloride 在 N-溴代丁二酰亚胺(NBS) 、 氢溴酸 作用下， 以 二氯甲烷 为溶剂， 生成 Bromo-cycloheptyl-acetic acid methyl ester
  参考文献：
  名称：

  Privileged structure based ligands for melanocortin-4 receptors—Aliphatic piperazine derivatives

  摘要：

  Aliphatic carbocyclic replacement of the benzyl group of compound I yielded compounds with high affinity for the melanocortin-4 receptor (MC4R). Compounds with a cyclohexyl group showed a consistent high affinity, while different polar groups with less basicity were good replacements for the original diethyl amines. Substitution of the polar group found in these privileged structures with an aliphatic moiety produced compounds with high affinity for MC4R. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.04.002

文献信息

• HETEROCYCLIC-SUBSTITUTED PYRIDINOPYRIMIDINONE DERIVATIVE AS CDK INHIBITOR AND USE THEREOF
  申请人：Shanghai Xunhe Pharmaceutical Technology Co., Ltd.

  公开号：EP3444254A1

  公开（公告）日：2019-02-20

  The present invention relates to a heterocyclic-substituted pyridinopyrimidinone derivative and the use thereof as a therapeutically effective cyclin-dependent kinase (CDK) inhibitor. In particular, the present invention relates to the use of a new heterocyclic-substitute pyridinopyrimidinone derivative as shown in formula (I) and a pharmaceutical composition thereof as a selective CDK4/6 inhibitor in preventing or treating diseases related to CDK4/6.

  本发明涉及一种杂环取代的吡啶嘧啶酮衍生物及其作为治疗有效的细胞周期蛋白依赖性激酶（CDK）抑制剂的用途。特别是，本发明涉及如式（I）所示的一种新的杂环取代的吡啶嘧啶酮衍生物及其药物组合物作为选择性 CDK4/6 抑制剂在预防或治疗与 CDK4/6 有关的疾病中的用途。
• Heterocyclic-substituted pyridinopyrimidinone derivative as CDK inhibitor and use thereof
  申请人：Shanghai Xunhe Pharmaceutical Technology Co. Ltd.

  公开号：US10351578B2

  公开（公告）日：2019-07-16

  The present invention relates to a heterocyclic-substituted pyridinopyrimidinone derivative and the use thereof as a therapeutically effective cyclin-dependent kinase (CDK) inhibitor. In particular, the present invention relates to the use of a new heterocyclic-substitute pyridinopyrimidinone derivative as shown in formula (I) and a pharmaceutical composition thereof as a selective CDK4/6 inhibitor in preventing or treating diseases related to CDK4/6.

  本发明涉及一种杂环取代的吡啶嘧啶酮衍生物及其作为治疗有效的细胞周期蛋白依赖性激酶（CDK）抑制剂的用途。特别是，本发明涉及如式（I）所示的一种新的杂环取代的吡啶嘧啶酮衍生物及其药物组合物作为选择性 CDK4/6 抑制剂在预防或治疗与 CDK4/6 有关的疾病中的用途。
• Heterocyclic-substituted Pyridinopyrimidinone Derivative as CDK Inhibitor and Use thereof
  申请人：Shanghai Xunhe Pharmaceutical Technology Co. Ltd.

  公开号：US20190071453A1

  公开（公告）日：2019-03-07

  The present invention relates to a heterocyclic-substituted pyridinopyrimidinone derivative and the use thereof as a therapeutically effective cyclin-dependent kinase (CDK) inhibitor. In particular, the present invention relates to the use of a new heterocyclic-substitute pyridinopyrimidinone derivative as shown in formula (I) and a pharmaceutical composition thereof as a selective CDK4/6 inhibitor in preventing or treating diseases related to CDK4/6.