Methyl 6-{(3R)-3-[(tert-butoxycarbonyl)-amino]piperidin-1-yl}-5-(2-chloro-5-fluorobenzyl)-1-methyl-2,4-dioxo-3-(2-oxo-2-phenylethyl)-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate | 894795-02-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: Methyl 6-{(3R)-3-[(tert-butoxycarbonyl)-amino]piperidin-1-yl}-5-(2-chloro-5-fluorobenzyl)-1-methyl-2,4-dioxo-3-(2-oxo-2-phenylethyl)-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
• 英文别名: methyl 5-[(2-chloro-5-fluorophenyl)methyl]-1-methyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxo-3-phenacylpyrrolo[3,2-d]pyrimidine-7-carboxylate
• CAS: 894795-02-9
• 化学式: C₃₄H₃₇ClFN₅O₇
• 分子量: 682.148
• InChiKey: XBKJXAFPZCGIHN-HSZRJFAPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  48
• 可旋转键数：
  11
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  131
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  Methyl 6-{(3R)-3-[(tert-butoxycarbonyl)-amino]piperidin-1-yl}-5-(2-chloro-5-fluorobenzyl)-1-methyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate 、 2-溴苯乙酮 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 14.0h， 生成 Methyl 6-{(3R)-3-[(tert-butoxycarbonyl)-amino]piperidin-1-yl}-5-(2-chloro-5-fluorobenzyl)-1-methyl-2,4-dioxo-3-(2-oxo-2-phenylethyl)-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
  参考文献：
  名称：

  WO2006/68163

  摘要：

  公开号：

文献信息

• Bicyclic Pyrrole Derivatives
  申请人：Nakahira Hiroyuki

  公开号：US20080318922A1

  公开（公告）日：2008-12-25

  Compounds represented by the general formula (I), prodrugs thereof, or pharmaceutically acceptable salts of both are provided as compounds which have high DPP-IV inhibiting activity and are improved in safety, toxicity and so on: (I) wherein the solid line and dotted line between A 1 and A 2 represents a double bond (A 1 =A 2 ) or the like; A 1 is C(R 4 ) or the like; A 2 is nitrogen atom or the like; R 1 is hydrogen atom, optionally substituted alkyl group, or the like; R 2 is hydrogen atom, optionally substituted alkyl group, or the like; R 3 is hydrogen atom, halogen atom, or the like; R 4 is hydrogen atom, hydroxyl, halogen atom, or the like; and Y is a group represented by the general formula (A) or the like; (A) [wherein m1 is 0, 1, 2 or 3; and the group (A) may be freed from R 6 or substituted with one or two R 6 's which are each independently halogen atom or the like.]

  提供了一种通式(I)、其前药或两者的药物可接受盐作为具有高DPP-IV抑制活性并在安全性、毒性等方面得到改进的化合物：(I)其中A1和A2之间的实线和虚线表示双键(A1=A2)或类似物；A1是C(R4)或类似物；A2是氮原子或类似物；R1是氢原子、可选取代烷基或类似物；R2是氢原子、可选取代烷基或类似物；R3是氢原子、卤原子或类似物；R4是氢原子、羟基、卤原子或类似物；Y是由通式(A)或类似物表示的基团；(A)[其中m1为0、1、2或3；基团(A)可以从R6中释放或用一个或两个R6替代，它们各自独立地是卤原子或类似物。]
• Bicyclic pyrrole derivatives
  申请人：Dainippon Sumitomo Pharma Co., Ltd.

  公开号：US07601728B2

  公开（公告）日：2009-10-13

  Compounds represented by the general formula (I), prodrugs thereof, or pharmaceutically acceptable salts of both are provided as compounds which have high DPP-IV inhibiting activity and are improved in safety, toxicity and so on: (I) wherein the solid line and dotted line between A1 and A2 represents a double bond (A1═A2) or the like; A1 is C(R4) or the like; A2 is nitrogen atom or the like; R1 is hydrogen atom, optionally substituted alkly group, or the like; R2 is hydrogen atom, optionally substituted alkyl group, or the like; R3 is hydrogen atom, halogen atom, or the like; R4 is hydrogen atom, hydroxyl, halogen atom, or the like; and Y is a group represented by the general formula (A) or the like; (A) [wherein m1 is 0, 1, 2 or 3; and the group (A) may be freed from R6 or substituted with one or two R6's which are each independently halogen atom or the like.]

  提供了由一般式(I)表示的化合物、其前药或两者的药学上可接受的盐，这些化合物具有高DPP-IV抑制活性，并在安全性、毒性等方面得到改善：(I)其中A1和A2之间的实线和虚线表示双键(A1═A2)或类似物；A1是C（R4）或类似物；A2是氮原子或类似物；R1是氢原子、可选择的取代烷基或类似物；R2是氢原子、可选择的取代烷基或类似物；R3是氢原子、卤原子或类似物；R4是氢原子、羟基、卤原子或类似物；Y是由一般式(A)或类似物表示的基团；(A)[其中m1为0、1、2或3；基团(A)可以从R6中解放出来，或用一个或两个R6取代，这些R6各自独立地是卤原子或类似物。]
• BICYCLIC PYRROLE DERIVATIVES
  申请人：Nakahira Hiroyuki

  公开号：US20090149483A1

  公开（公告）日：2009-06-11

  Compounds represented by the general formula (I), prodrugs thereof, or pharmaceutically acceptable salts of both are provided as compounds which have high DPP-IV inhibiting activity and are improved in safety, toxicity and so on: (I) wherein the solid line and dotted line between A 1 and A 2 represents a double bond (A 1 =A 2 ) or the like; A 1 is C(R 4 ) or the like; A 2 is nitrogen atom or the like; R 1 is hydrogen atom, optionally substituted alkly group, or the like; R 2 is hydrogen atom, optionally substituted alkyl group, or the like; R 3 is hydrogen atom, halogen atom, or the like; R 4 is hydrogen atom, hydroxyl, halogen atom, or the like; and Y is a group represented by the general formula (A) or the like; (A) [wherein m1 is 0, 1, 2 or 3; and the group (A) may be freed from R 6 or substituted with one or two R 6 's which are each independently halogen atom or the like.]

  提供了一种通式(I)、其前药或其药学上可接受的盐，作为具有高DPP-IV抑制活性并在安全性、毒性等方面得到改善的化合物：(I)，其中A1和A2之间的实线和虚线表示双键(A1=A2)或类似结构；A1是C(R4)或类似结构；A2是氮原子或类似结构；R1是氢原子、可选择性取代的烷基或类似结构；R2是氢原子、可选择性取代的烷基或类似结构；R3是氢原子、卤素原子或类似结构；R4是氢原子、羟基、卤素原子或类似结构；Y是由通式(A)或类似结构表示的基团；(A)中，m1为0、1、2或3；且基团(A)可能从R6中解放出来，或被一个或两个独立的R6取代，这些R6分别是卤素原子或类似结构。
• WO2006/68163
  申请人：——

  公开号：——

  公开（公告）日：——
• US7601728B2
  申请人：——

  公开号：US7601728B2

  公开（公告）日：2009-10-13