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(S)-tert-butyl 2-((3-fluorophenoxy)methyl)pyrrolidine-1-carboxylate | 174213-29-7

中文名称
——
中文别名
——
英文名称
(S)-tert-butyl 2-((3-fluorophenoxy)methyl)pyrrolidine-1-carboxylate
英文别名
tert-butyl (2S)-2-[(3-fluorophenoxy)methyl]pyrrolidine-1-carboxylate
(S)-tert-butyl 2-((3-fluorophenoxy)methyl)pyrrolidine-1-carboxylate化学式
CAS
174213-29-7
化学式
C16H22FNO3
mdl
——
分子量
295.354
InChiKey
JAUOUTQMXXTGHG-ZDUSSCGKSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

物化性质

  • 沸点:
    367.9±12.0 °C(Predicted)
  • 密度:
    1.133±0.06 g/cm3(Predicted)

计算性质

  • 辛醇/水分配系数(LogP):
    3.4
  • 重原子数:
    21
  • 可旋转键数:
    5
  • 环数:
    2.0
  • sp3杂化的碳原子比例:
    0.56
  • 拓扑面积:
    38.8
  • 氢给体数:
    0
  • 氢受体数:
    4

上下游信息

  • 上游原料
    中文名称 英文名称 CAS号 化学式 分子量

反应信息

  • 作为反应物:
    描述:
    (S)-tert-butyl 2-((3-fluorophenoxy)methyl)pyrrolidine-1-carboxylate三氟乙酸 作用下, 以 二氯甲烷 为溶剂, 反应 1.0h, 生成 2(S)-(3-fluorophenoxymethyl)pyrrolidine
    参考文献:
    名称:
    Design, Synthesis, and Biological Characterization of a Caspase 3/7 Selective Isatin Labeled with 2-[18F]fluoroethylazide
    摘要:
    Imaging of programmed cell death (apoptosis) is important in the assessment of therapeutic response in oncology and for diagnosis in cardiac and neurodegenerative disorders. The executioner caspases 3 and 7 ultimately effect cellular death, thus providing selective molecular targets for in vivo quantification of apoptosis. To realize this potential, we aimed to develop F-18-labeled isatin sulfonamides with high metabolic,stability and moderate lipophilicity while retaining selectivity and affinity for caspase 3/7. A small library of isatins modified with fluorinated aromatic groups and heterocycles was synthesized. A lead compound incorporating 2'-fluoroethyl-1,2,3-triazole was identified with subnanomolar affinity for caspase 3. "Click labeling" provided the F-18-labeled tracer in 65 +/- 6% decay-corrected radiochemical yield from 2-[F-18]fluoroethylazide. The compound showed high stability in vivo with rapid uptake and elimination in healthy tissues and tumor. The novel F-18-labeled isatin is a candidate radiotracer for further preclinical evaluation for imaging of apoptosis.
    DOI:
    10.1021/jm801107u
  • 作为产物:
    参考文献:
    名称:
    2-(Aryloxymethyl) azacyclic analogues as novel nicotinic acetylcholine receptor (nAChR) ligands
    摘要:
    A series of 2-(aryloxymethyl) azetidine and pyrrolidine nAChR ligands in which the 3-pyridyl moiety of a previously described series(1) was replaced by a substituted phenyl group was explored. Aromatic substitution afforded analogues with K-i values ranging from 3 Co >10,000 nM. Generally, substitution at the ortho- and para-position was unfavorable, whereas electron-withdrawing groups at the meta-position improved the Ki values. Copyright (C) 1996 Elsevier Science Ltd
    DOI:
    10.1016/0960-894x(96)00416-7
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文献信息

  • PYRIDINE AMIDE DERIVATIVES AS EP4 RECEPTOR ANTAGONISTS
    申请人:Borriello Manuela
    公开号:US20130261100A1
    公开(公告)日:2013-10-03
    The invention relates pyridine amide derivative of Formula (I) or a pharmaceutically acceptable salt thereof, wherein R 1 and R 2 are independently hydrogen, linear o branched (C1-C3)alkyl or joined together they form a cyclopropyl ring; R is independently selected from the group consisting of halogens and trifluoromethyl and p is 1, 2 or 3; A is C or N; E is a group of formula (B) or (C), wherein B is C(O)OH, C(O)O(C1-C3)alkyl, and C is selected from the group consisting of formula (I) m is 1,2 or 3, n is 0 or 1, W is —O—, —O(C1-C3 alkyl)-; —(C1-C3 alkyl)O—; —C(O)—; —C(═N—O(C1-C3 alkyl))-; —NH— or —NH(C1-C3alkyl)-; Ar is phenyl, optionally substituted with one or more substituents selected from the group consisting of halogen, trifluoromethyl, trifluoromethoxy, methyl, —NH(C1-C3alkyl)-; —N(C1-C3alkyl)(C1-C3alkyl)-, a from 5 to 7 membered heterocyclic ring containing one nitrogen atom which is covalently bonded to Ar and optionally containing one or two heteroatoms selected from N, O and S; and a 5- or 6-membered heteroaromatic ring containing 1 to 3 heteroatoms selected from S, O e N, such heteroaromatic ring being substituted with one or two substituents selected from the group consisting of (C1-C3)alkyl, (C3-C5)cycloalkyloxy, (C1-C3)alkylcarbonyl. The compounds of the invention could be used for manufacturing a medicament for the treatment of pathologies which require the use of an antagonist of the EP4 receptor, such as the treatment of acute and chronic pain, inflammatory pain, osteoarthritis, inflammation-associated disorder as arthritis, rheumatoid arthritis, cancer, endometriosis and migraine.
    该发明涉及式(I)的吡啶酰胺衍生物或其药学上可接受的盐,其中R1和R2独立地为氢、直链或支链(C1-C3)烷基,或者它们结合在一起形成环丙基环;R独立地选自卤素和三氟甲基的群,p为1、2或3;A为C或N;E为式(B)或(C)的基团,其中B为C(O)OH、C(O)O(C1-C3)烷基,C选自式(I)的群,m为1、2或3,n为0或1,W为—O—、—O(C1-C3烷基)-、—(C1-C3烷基)O—、—C(O)—、—C(═N—O(C1-C3烷基))-、—NH—或—NH(C1-C3烷基)-;Ar为苯基,可选地取代一个或多个取代基,选自卤素、三氟甲基、三氟甲氧基、甲基、—NH(C1-C3烷基)-、—N(C1-C3烷基)(C1-C3烷基)-,a为含有一个氮原子的5至7元杂环,与Ar共价键合,可选地含有一个或两个来自N、O和S的杂原子;以及含有1至3个来自S、O和N的杂原子的5-或6元杂芳环,该杂芳环被选自(C1-C3)烷基、(C3-C5)环烷氧基、(C1-C3)烷基羰基的一或两个取代基取代。该发明的化合物可用于制造用于治疗需要使用EP4受体拮抗剂的病理病变的药物,例如治疗急性和慢性疼痛、炎症性疼痛、骨关节炎、与炎症相关的疾病如关节炎、类风湿性关节炎、癌症、子宫内膜异位症和偏头痛。
  • [EN] PYRIDINE AMIDE DERIVATIVES AS EP4 RECEPTOR ANTAGONISTS<br/>[FR] DÉRIVÉS DE PYRIDINAMIDE EN TANT QU'ANTAGONISTES DE RÉCEPTEUR EP4
    申请人:ROTTAPHARM SPA
    公开号:WO2012076063A1
    公开(公告)日:2012-06-14
    The invention relates pyridine amide derivative of Formula (I) or a pharmaceutically acceptable salt thereof, wherein R1 and R2 are independently hydrogen, linear o branched (C1-C3)alkyl or joined together they form a cyclopropyl ring; R is independently selected from the group consisting of halogens and trifluoromethyl and p is 1, 2 or 3; A is C or N; E is a group of formula (B) or (C), wherein B is C(O)OH, C(O)O(C1-C3)alkyl, and C is selected from the group consisting of formula (I) m is 1,2 or 3, n is 0 or 1, W is -O-, -O(C1-C3 alkyl)-; -(C1-C3 alkyl)O-; -C(O)-; -C(=N-O(C1-C3 alkyl))-; -NH- or -NH(C1-C3alkyl)-; Ar is phenyl, optionally substituted with one or more substituents selected from the group consisting of halogen, trifluoromethyl, trifluoromethoxy, methyl, -NH(C1-C3alkyl)-; -N(C1-C3alkyl)(C1-C3alkyl)-, a from 5 to 7 membered heterocyclic ring containing one nitrogen atom which is convalently bonded to Ar and optionally containing one or two heteroatoms selected from N, O and S; and a 5- or 6-membered heteroaromatic ring containing 1 to 3 heteroatoms selected from S, O e N, such heteroaromatic ring being substituted with one or two substituents selected from the group consisting of (C1-C3)alkyl, (C3-C5)cycloalkyloxy, (C1-C3)alkylcarbonyl. The compounds of the invention could be used for manufacturing a medicament for the treatment of pathologies which require the use of an antagonist of the EP4 receptor, such as the treatment of acute and chronic pain, inflammatory pain, osteoarthritis, inflammation-associated disorder as arthritis, rheumatoid artrhritis, cancer, endometriosis and migraine.
    该发明涉及式(I)的吡啶酰胺衍生物或其药学上可接受的盐,其中R1和R2独立地为氢、直链或支链(C1-C3)烷基,或者它们结合在一起形成环丙基环;R独立地选自卤素和三氟甲基的群,p为1、2或3;A为C或N;E为式(B)或(C)的基团,其中B为C(O)OH、C(O)O(C1-C3)烷基,C选自式(I)的群,m为1、2或3,n为0或1,W为-O-、-O(C1-C3烷基)-、-(C1-C3烷基)O-、-C(O)-、-C(=N-O(C1-C3烷基))-、-NH-或-NH(C1-C3烷基)-;Ar为苯基,可选择地取代一个或多个取代基,选自卤素、三氟甲基、三氟甲氧基、甲基、-NH(C1-C3烷基)-、-N(C1-C3烷基)(C1-C3烷基)-,a为含有一个氮原子的5至7元杂环环,与Ar共价键合,可选择地含有一个或两个来自N、O和S的杂原子;以及含有1至3个来自S、O和N的杂原子的5-或6元杂芳环,该杂芳环被选自(C1-C3)烷基、(C3-C5)环烷氧基、(C1-C3)烷基羰基的一或两个取代基取代。该发明的化合物可用于制造用于治疗需要使用EP4受体拮抗剂的病理的药物,例如治疗急性和慢性疼痛、炎症性疼痛、骨关节炎、关节炎、类风湿性关节炎、癌症、子宫内膜异位症和偏头痛。
  • Dpp-IV Inhibitors
    申请人:Edwards Paul John
    公开号:US20080176838A1
    公开(公告)日:2008-07-24
    The invention relates to compounds of formula (I) wherein R 1-9 , Z, n, X, A, and R b have the meaning as cited in the description and the claims. Said compounds are useful as DPP-IV inhibitors. The invention also relates to the preparation of such compounds as well as the production and use thereof as medicament for the treatment of type 2 diabetes mellitus, obesity and lipid disorders.
    该发明涉及式(I)的化合物,其中R1-9、Z、n、X、A和Rb的含义如描述和权利要求中所述。所述化合物可用作DPP-IV抑制剂。该发明还涉及制备这种化合物以及将其作为药物用于治疗2型糖尿病、肥胖和脂质紊乱的生产和使用。
  • 1-¬(3R)-Amino-4-(2-fluoro-phenyl)-butyl|-pyrrolidine-(2R)-carboxylic acid benzyl amine derivatives and related compounds as dipeptidyl peptidase IV (DPP-IV) inhibitors for the treatment of type 2 diabetes mellitus
    申请人:Santhera Pharmaceuticals (Deutschland) Aktiengesellschaft
    公开号:EP1604662A8
    公开(公告)日:2006-04-12
    The invention relates to compounds of formula (I) wherein R1-9, Z, n, X, A, and Rb have the meaning as cited in the description and the claims. Said compounds are useful as DPP-IV inhibitors. The invention also relates to the preparation of such compounds as well as the production and use thereof as medicament for the treatment of type 2 diabetes mellitus, obesity and lipid disorders.
    该发明涉及式(I)的化合物,其中R1-9、Z、n、X、A和Rb的含义如描述和权利要求中所述。所述化合物可用作DPP-IV抑制剂。该发明还涉及制备这类化合物以及将其作为药物用于治疗2型糖尿病、肥胖和脂质紊乱。
  • 2-((nitro)phenoxymethyl) heterocyclic compounds that enhance cognitive
    申请人:Abbott Laboratories
    公开号:US05472958A1
    公开(公告)日:1995-12-05
    Selective and potent cholinergic ligands selective for neuronal nicotinic cholinergic channel receptors, which ligands have the formula: ##STR1## as well as pharmaceutically-acceptable salts or prodrugs thereof, which are useful in the treatment of dementias, attentional hyperactivity disorder, or substance abuse withdrawal characterized by decreased cholinergic function, one of which is also an analgesic agent, and one of which is an agent useful for treating anxiety associated with cognitive impairment.
    具有以下公式的选择性和有效的胆碱能配体,选择性作用于神经元烟碱性胆碱通道受体,以及其药学上可接受的盐或前药,用于治疗因胆碱能功能降低而表现出的痴呆症、注意力过度活动障碍或物质滥用戒断症状,其中一个还是镇痛剂,另一个是用于治疗与认知障碍相关的焦虑症的药物。
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