tert-butyl {(3R)-1-[7-(aminocarbonyl)-5-(2-chloro-5-fluorobenzyl)-3-(4-methoxybenzyl)-1-methyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl}carbamate | 894794-99-1

• 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: tert-butyl {(3R)-1-[7-(aminocarbonyl)-5-(2-chloro-5-fluorobenzyl)-3-(4-methoxybenzyl)-1-methyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl}carbamate
• 英文别名: tert-butyl N-[(3R)-1-[7-carbamoyl-5-[(2-chloro-5-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate
• CAS: 894794-99-1
• 化学式: C₃₃H₃₈ClFN₆O₆
• 分子量: 669.153
• InChiKey: KYBHBGFXFWDKTD-JOCHJYFZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  47
• 可旋转键数：
  10
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  139
• 氢给体数：
  2
• 氢受体数：
  8

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：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