(9S,17R)-9,15,17-triethyl-4-methoxy-12-oxa-2,8,16,19,20,22,25,26-octazapentacyclo[14.9.2.23,6.018,22.023,27]nonacosa-1(25),3,5,18,20,23,26,28-octaen-7-one

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 大环内酰胺类
• 英文名称: (9S,17R)-9,15,17-triethyl-4-methoxy-12-oxa-2,8,16,19,20,22,25,26-octazapentacyclo[14.9.2.23,6.018,22.023,27]nonacosa-1(25),3,5,18,20,23,26,28-octaen-7-one
• 化学式: C₂₇H₃₆N₈O₃
• 分子量: 520.6
• InChiKey: KJGZPHUVGGVHIT-OWJBEEKMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  38
• 可旋转键数：
  4
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  119
• 氢给体数：
  2
• 氢受体数：
  9

文献信息

• METHODS FOR PREPARING PYRIMIDINE DERIVATIVES USEFUL AS PROTEIN KINASE INHIBITORS
  申请人：Vertex Pharmaceuticals Incorporated

  公开号：US20140187774A1

  公开（公告）日：2014-07-03

  A method of preparing a compound represented by Structural Formula (I): or a pharmaceutically acceptable salt thereof, wherein the variables of Structural Formula (I) are as described in the specification and claims, comprises the step of: a) cyclizing a compound represented by Structural Formula A: under suitable reductive cyclisation conditions to form a compound represented by Structural Formula B: wherein R 10 is LG 1 or —X 1 R 1 , and -LG 1 is a suitable leaving group; and b) optionally, when R 10 of Structural Formula (B) is LG 1 , further comprising the step of replacing the -LG 1 of Structural Formula (B) with —X 1 R 1 to form the compound represented by Structural Formula (I).

  一种制备结构式(I)所代表的化合物或其药学上可接受的盐的方法，其中结构式(I)的变量如说明书和权利要求所述，包括以下步骤： a) 在适当的还原环化条件下，将结构式A所代表的化合物环化，形成结构式B所代表的化合物，其中R10是LG1或—X1R1，-LG1是适当的离去基团； b) 可选地，在结构式(B)的R10为LG1时，进一步包括用—X1R1替换结构式(B)中的-LG1，以形成结构式(I)所代表的化合物。