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tert-butyl {(1S)-2-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-1-[(2S,4S)-4-isopropyl-5-oxotetrahydrofuran-2-yl]ethyl}carbamate | 1000046-88-7

中文名称
——
中文别名
——
英文名称
tert-butyl {(1S)-2-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-1-[(2S,4S)-4-isopropyl-5-oxotetrahydrofuran-2-yl]ethyl}carbamate
英文别名
{(S)-2-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-1-[(2S,4S)-4-isopropyl-5-oxotetrahydrofuran-2-yl]ethyl}carbamic acid t-butyl ester;tert-butyl N-[(1S)-2-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]ethyl]carbamate
tert-butyl {(1S)-2-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-1-[(2S,4S)-4-isopropyl-5-oxotetrahydrofuran-2-yl]ethyl}carbamate化学式
CAS
1000046-88-7
化学式
C26H38ClN3O5
mdl
——
分子量
508.058
InChiKey
SUSGDCUIPAFENQ-CUWPLCDZSA-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

计算性质

  • 辛醇/水分配系数(LogP):
    4.5
  • 重原子数:
    35
  • 可旋转键数:
    8
  • 环数:
    3.0
  • sp3杂化的碳原子比例:
    0.65
  • 拓扑面积:
    88.2
  • 氢给体数:
    1
  • 氢受体数:
    6

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
  • 下游产品
    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:
    tert-butyl {(1S)-2-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-1-[(2S,4S)-4-isopropyl-5-oxotetrahydrofuran-2-yl]ethyl}carbamate二甲基氯化铝三氟乙酸 作用下, 以 正己烷二氯甲烷 为溶剂, 反应 5.58h, 生成 (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(5-fluoropyridin-2-yl)-4-hydroxy-2-isopropylhexanamide fumarate
    参考文献:
    名称:
    Lead optimization of 5-amino-6-(2,2-dimethyl-5-oxo-4-phenylpiperazin-1-yl)-4-hydroxyhexanamides to reduce a cardiac safety issue: Discovery of DS-8108b, an orally active renin inhibitor
    摘要:
    With the aim to address an undesired cardiac issue observed with our related compound in the recently disclosed novel series of renin inhibitors, further chemical modifications of this series were performed. Extensive structure-activity relationships studies as well as in vivo cardiac studies using the electrophysiology rat model led to the discovery of clinical candidate trans-adamantan-1-ol analogue 56 (DS-8108b) as a potent renin inhibitor with reduced potential cardiac risk. Oral administration of single doses of 3 and 10 mg/kg of 56 in cynomolgus monkeys pre-treated with furosemide led to significant reduction of mean arterial blood pressure for more than 12 h. (C) 2013 Elsevier Ltd. All rights reserved.
    DOI:
    10.1016/j.bmc.2013.03.022
  • 作为产物:
    参考文献:
    名称:
    Lead optimization of 5-amino-6-(2,2-dimethyl-5-oxo-4-phenylpiperazin-1-yl)-4-hydroxyhexanamides to reduce a cardiac safety issue: Discovery of DS-8108b, an orally active renin inhibitor
    摘要:
    With the aim to address an undesired cardiac issue observed with our related compound in the recently disclosed novel series of renin inhibitors, further chemical modifications of this series were performed. Extensive structure-activity relationships studies as well as in vivo cardiac studies using the electrophysiology rat model led to the discovery of clinical candidate trans-adamantan-1-ol analogue 56 (DS-8108b) as a potent renin inhibitor with reduced potential cardiac risk. Oral administration of single doses of 3 and 10 mg/kg of 56 in cynomolgus monkeys pre-treated with furosemide led to significant reduction of mean arterial blood pressure for more than 12 h. (C) 2013 Elsevier Ltd. All rights reserved.
    DOI:
    10.1016/j.bmc.2013.03.022
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文献信息

  • [EN] SUBSTITUTED OXOPIPERAZINE COMPOUND<br/>[FR] COMPOSÉ D'OXOPIPÉRAZINE SUBSTITUÉ
    申请人:DAIICHI SANKYO CO LTD
    公开号:WO2011065519A1
    公开(公告)日:2011-06-03
     本発明は、高血圧症等の治療薬として有用な置換オキソピペラジン化合物を提供する。 本発明は、一般式(I)[式中、R1:置換可アダマンチル;R2:H、アルキル;R3:H、置換カルボニル;R4:H、アルキル;R5:H、アルキル;R6、R7、R8:H、置換可アルキル、置換可ヒドロキシ、ハロゲノ等]を有する化合物等を提供する。
    本发明提供了一种对治疗高血压等疾病有用的取代氧吡哆啉化合物。本发明提供了具有一般式(I)[其中,R1:取代可亚当曼奇尔;R2:H、烷基;R3:H、取代羰基;R4:H、烷基;R5:H、烷基;R6、R7、R8:H、取代可烷基、取代可羟基、卤素等]的化合物等。
  • Cyclic amine compound
    申请人:Daiichi Sankyo Company, Limited
    公开号:US08158790B2
    公开(公告)日:2012-04-17
    The present invention provides an excellent antihypertensive medicament. The medicament of the present invention comprises a compound having the general formula (I) and the like: [wherein R1: H, substitutable alkyl, substitutable alkenyl, substitutable cyclic hydrocarbon, substitutable heterocyclyl or the like; R2: H, substitutable alkyl, substitutable alkenyl, substitutable cycloalkyl or the like; R3, R4; H, substitutable alkyl, substitutable alkenyl, substitutable cycloalkyl or the like; R5, R6: H, substitutable alkyl, substitutable cycloalkyl, substitutable alkoxy or the like; R7, R8: H, substitutable alkyl, substitutable cycloalkyl or the like; X: the formula (II) or the like; A: substitutable cyclic hydrocarbon, substitutable heterocyclyl or the like; Y: a single bond, substitutable alkylene, substitutable alkenylene, —(CH2)a—X1—(CH2)b—(X1: the formula —NH—, —O— or the like; a, b: 0-5) or the like; B: substitutable cyclic hydrocarbon, substitutable heterocyclyl or the like].
    本发明提供了一种优秀的降压药物。该药物包括具有通式(I)等的化合物:[其中R1:氢,可取代烷基,可取代烯基,可取代环烃基,可取代杂环基或类似物;R2:氢,可取代烷基,可取代烯基,可取代环烷基或类似物;R3、R4:氢,可取代烷基,可取代烯基,可取代环烷基或类似物;R5、R6:氢,可取代烷基,可取代环烷基,可取代烷氧基或类似物;R7、R8:氢,可取代烷基,可取代环烷基或类似物;X:式(II)或类似物;A:可取代环烃基,可取代杂环基或类似物;Y:单键,可取代亚烷基,可取代烯亚烷基,—(CH2)a—X1—(CH2)b—(X1:式—NH—、—O—或类似物;a、b:0-5)或类似物;B:可取代环烃基,可取代杂环基或类似物]。
  • CYCLIC AMINE COMPOUND
    申请人:Daiichi Sankyo Company, Limited
    公开号:EP2036896B1
    公开(公告)日:2012-03-14
  • US8158790B2
    申请人:——
    公开号:US8158790B2
    公开(公告)日:2012-04-17
  • Lead optimization of 5-amino-6-(2,2-dimethyl-5-oxo-4-phenylpiperazin-1-yl)-4-hydroxyhexanamides to reduce a cardiac safety issue: Discovery of DS-8108b, an orally active renin inhibitor
    作者:Yuji Nakamura、Teppei Fujimoto、Yasuyuki Ogawa、Hidenori Namiki、Sayaka Suzuki、Masayoshi Asano、Chie Sugita、Akiyoshi Mochizuki、Shojiro Miyazaki、Kazuhiko Tamaki、Yoko Nagai、Shin-ichi Inoue、Takahiro Nagayama、Mikio Kato、Katsuyoshi Chiba、Kiyoshi Takasuna、Takahide Nishi
    DOI:10.1016/j.bmc.2013.03.022
    日期:2013.6
    With the aim to address an undesired cardiac issue observed with our related compound in the recently disclosed novel series of renin inhibitors, further chemical modifications of this series were performed. Extensive structure-activity relationships studies as well as in vivo cardiac studies using the electrophysiology rat model led to the discovery of clinical candidate trans-adamantan-1-ol analogue 56 (DS-8108b) as a potent renin inhibitor with reduced potential cardiac risk. Oral administration of single doses of 3 and 10 mg/kg of 56 in cynomolgus monkeys pre-treated with furosemide led to significant reduction of mean arterial blood pressure for more than 12 h. (C) 2013 Elsevier Ltd. All rights reserved.
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