2-ethynylspiro[2.2]pentane | 2137794-00-2

• 分子结构分类: 有机化合物 - 乙炔化物
• 英文名称: 2-ethynylspiro[2.2]pentane
• 英文别名: 1-Ethynylspiro[2.2]pentane
• CAS: 2137794-00-2
• 化学式: C₇H₈
• 分子量: 92.1405
• InChiKey: DNFXPPGHJFOOCG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  7
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  N-(5-bromo-1,3,4-thiadiazol-2-yl)-3-(5-cyano-2-methoxyphenyl)isonicotinamide 、 2-ethynylspiro[2.2]pentane 在 四(三苯基膦)钯 、 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以26 %的产率得到3-(5-cyano-2-methoxyphenyl)-N-(5-(spiro[2.2]pentan-1-ylethynyl)-1,3,4-thiadiazol-2-yl)isonicotinamide
  参考文献：
  名称：

  [EN] N-(5-SUBSTITUTED-[(1,3,4-THIADIAZOLYL) OR (THIAZOLYL)])(SUBSTITUTED)CARBOXAMIDE COMPOUNDS AND USE THEREOF FOR INHIBITING HUMAN POLYMERASE THETA
  [FR] COMPOSÉS N-([(L,3,4-THIADIAZOLYLE) OU (THIAZOLYLE)]-5-SUBSTITUÉS)CARBOXAMIDE (SUBSTITUÉ) ET LEUR UTILISATION POUR INHIBER LA POLYMÉRASE THÊTA HUMAINE

  摘要：

  Disclosed are compounds of formula (I), wherein V is N or CR; W is optionally substituted alkylene, alkenylene, alkynylene, cycloalkylene, or arylene; X is optionally substituted heterocyclylene, heteroarylene, arylene, wherein X may be substituted with -L1- Rx, wherein L1is -O-, - NRX1-, optionally substituted heterocyclylene, heteroarylene, or cycloalkylene, Rxis optionally substituted alkyl, heteroalkyl, heterocyclyl, heteroaryl, cycloalkyl C1-6alkyl, or heteroaryl C1-6alkyl, and RX1is hydrogen or optionally substituted alkyl; Y is optionally substituted heterocyclyl, heteroaryl, or aryl; Z is a H, optionally substituted alkyl, alkynyl, alkoxy, cycloalkyl, heterocyclyl, heteroaryl, or aryl; and R is hydrogen, halogen, optionally substituted alkyl, CN, cycloalkyl, alkoxy, cycloalkoxy, N(R1)2, or C(O)NHz, wherein each R1is hydrogen alkyl, or cycloalkyl. The compounds of formula (I) are useful for inhibiting human Polymerase Theta (Polθ) and for treating cancers, such as carcinoma, sarcoma, adenocarcinoma, leukemia, lymphoma, and melanoma.

  公开号：

  WO2023050007A1