N-(1-{(3R)-3-[(tert-Butoxycarbonyl)amino]-piperidin-1-yl}-2,2-dicyanovinyl)glycine ethyl ester | 894794-74-2

• 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: N-(1-{(3R)-3-[(tert-Butoxycarbonyl)amino]-piperidin-1-yl}-2,2-dicyanovinyl)glycine ethyl ester
• 英文别名: N-(1-{(3R)-3-[(tert-butoxycarbonyl)amino]piperidin-1-yl}-2,2-dicyanovinyl)glycine ethyl ester；ethyl 2-[[2,2-dicyano-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethenyl]amino]acetate
• CAS: 894794-74-2
• 化学式: C₁₈H₂₇N₅O₄
• 分子量: 377.443
• InChiKey: TVKYWMQHGIQJLZ-CQSZACIVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  27
• 可旋转键数：
  9
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  128
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  N-(1-{(3R)-3-[(tert-Butoxycarbonyl)amino]-piperidin-1-yl}-2,2-dicyanovinyl)glycine ethyl ester 、 2-氯苄溴 在 potassium carbonate 作用下， 以 水 、 丙酮 为溶剂， 生成 N-(1-{(3R)-3-[(tert-Butoxycarbonyl)amino]-piperidin-1-yl}-2,2-dicyanovinyl)-N-(2-chlorobenzyl)glycine ethyl ester
  参考文献：
  名称：

  EP1829877

  摘要：

  公开号：
• 作为产物：
  描述：

  tert-butyl {(3R)-1-[2,2-dicyano-1-(methylthio)vinyl]piperidin-3-yl}carbamate 、 甘氨酸乙酯盐酸盐 在 三乙胺 、 碳酸氢钠 作用下， 以 乙醇 、 水 为溶剂， 反应 11.0h， 生成 N-(1-{(3R)-3-[(tert-Butoxycarbonyl)amino]-piperidin-1-yl}-2,2-dicyanovinyl)glycine ethyl ester
  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。
• US7601728B2
  申请人：——

  公开号：US7601728B2

  公开（公告）日：2009-10-13
• EP1829877
  申请人：——

  公开号：——

  公开（公告）日：——