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methyl 2-benzyl-3-(chlorosulfonyl)propionate | 135934-36-0

中文名称
——
中文别名
——
英文名称
methyl 2-benzyl-3-(chlorosulfonyl)propionate
英文别名
2-Carbomethoxy-3-phenyl-1-propanesulfonyl Chloride;methyl 2-benzyl-3-chlorosulfonylpropanoate
methyl 2-benzyl-3-(chlorosulfonyl)propionate化学式
CAS
135934-36-0
化学式
C11H13ClO4S
mdl
——
分子量
276.741
InChiKey
YOCFIVVIFJQDIY-UHFFFAOYSA-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:
    371.8±35.0 °C(Predicted)
  • 密度:
    1.330±0.06 g/cm3(Predicted)

计算性质

  • 辛醇/水分配系数(LogP):
    2.2
  • 重原子数:
    17
  • 可旋转键数:
    6
  • 环数:
    1.0
  • sp3杂化的碳原子比例:
    0.36
  • 拓扑面积:
    68.8
  • 氢给体数:
    0
  • 氢受体数:
    4

上下游信息

  • 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:
    参考文献:
    名称:
    研究针对口服活性肾素抑制剂的设计。2.开发有效的,可生物利用的肾素抑制剂(2S)-2-苄基-3-[[((1-甲基哌嗪-4-基)磺酰基]丙酰基] -3-噻唑-4-基-L-丙氨酸酰胺2S,3R,4S)-2-氨基-1-环己基-3,4-二羟基-6-甲基庚烷(A-72517)。
    摘要:
    我们采用了一系列设计良好吸收肾素抑制剂的经验准则,我们遵循了两种策略来提高药效并同时保持生物利用度。一种方法涉及掺入带有弱碱性取代基的延伸的N-末端残基,并以化合物25为例。另一种方法集中于包含N-末端磺酰胺并最终发现抑制剂32(A-72517)。25和32均在大鼠和雪貂中表现出极佳的生物利用度(> 25%),并且在猴子中受到肝脏清除后,在该物种中有效。
    DOI:
    10.1021/jm00056a006
  • 作为产物:
    描述:
    参考文献:
    名称:
    Enzyme-catalyzed synthesis of optically Pure β-sulfonamidopropionic acids. Useful starting materials for P-3 site modified renin inhibitors.
    摘要:
    The novel and efficient preparation of several racemic beta-sulfonamidopropionate esters is described. Treatment of the racemic esters with Chymotrypsin or Subtilisin Carlsberg (purified or detergent grade) provided the corresponding (S)-carboxylic acids in 60-90% yield. These acids (75 to >98 % e.e.) are useful starting materials for the synthesis of P-3 site modified renin inhibitors.
    DOI:
    10.1016/0040-4039(93)85095-e
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文献信息

  • Sulfamide derivatives as transition state analogue inhibitors for carboxypeptidase A
    作者:Jung Dae Park、Dong H. Kim
    DOI:10.1016/j.bmc.2004.02.012
    日期:2004.5
    3-Phenyl-2-sulfamoyloxypropionic acid (2), 2-benzyl-3-sulfamoylpropionic acid (3), and N-(N-hydroxysulfamoyl)phenylalanine (5) have been synthesized and evaluated as inhibitors for carboxypeptidase A (CPA) to find that they inhibit the enzyme competitively with the Ki values in the microM range, suggesting that their binding modes to CPA are analogous to each other, and resemble the binding mode of
    合成了3-苯基-2-氨磺酰氧基丙酸(2),2-苄基-3-氨磺酰基丙酸(3)和N-(N-羟基氨磺酰基)苯丙氨酸(5)作为羧肽酶A(CPA)的抑制剂被评估为发现它们在microM范围内具有Ki值竞争性抑制酶,表明它们与CPA的结合模式彼此相似,并且类似于X射线建立的N-氨磺酰基苯丙氨酸(1)的结合模式。用结晶学方法与CPA形成络合物,其方式使人联想到催化途径中过渡态的结合。因此得出结论,它们是CPA的新型过渡态类似物抑制剂。(R)-N-羟基-N-氨磺酰基-β-苯丙氨酸(8)也是有效的CPA抑制剂(Ki = 39 microM),
  • Peptidyl difluorodiol renin inhibitors
    申请人:ABBOTT LABORATORIES
    公开号:EP0416393A1
    公开(公告)日:1991-03-13
    A renin inhibiting compound of the formula: wherein A is a functional group; W is (1) -C(O)-, (2) -CH(OH)- or (3) -N(R₂)- wherein R₂ is hydrogen or loweralkyl; U is (1) -C(O)-, (2) -CH₂- or (3) -N(R₂)- wherein R₂ is hydrogen or lower alkyl, with the proviso that when W is -CH(OH)- then U is -CH₂- and with the proviso that U is -C(O)- or -CH₂- when W is -N(R₂)-; V is (1) -CH-, (2) -C(OH)- or (3) -C(halogen)- with the proviso that v is -CH-­when U is -N(R₂)-; Q is -CH(R₁)- or -C(=CHR1a)- wherein R₁ is (1) loweralkyl, (2) cycloalkylalkyl, (3) arylalkyl, (4) (heterocyclic)alkyl, (5) 1-benzyloxyethyl, (6) phenoxy, (7) thiophenoxy or (8) anilino, provided that B is -CH₂- or -CH(OH)- or A is hydrogen when R₁ is phenoxy, thiophenoxy or anilino and R1a is aryl or heterocyclic; R₃ is a functional group; R₄ is (1) loweralkyl, (2) cycloalkylmethyl or (3) benzyl; R₅ is -CH(OH)- or -C(O)-; R₆ is -CH(OH)- or -C(O)-; and Z is (1) lower alkyl, (2) aryl, (3) arylalkyl, (4) cycloalkyl, (5) cycloalkylalkyl, (6) heterocyclic or (7) (heterocyclic)alkyl; or a pharmaceutically acceptable salt, ester or prodrug thereof.
    一种肾素抑制化合物的化学式:其中A是一个功能基团;W是(1) -C(O)-,(2) -CH(OH)-或(3) -N(R₂)-,其中R₂是氢或较低烷基;U是(1) -C(O)-,(2) -CH₂-或(3) -N(R₂)-,其中R₂是氢或较低烷基,但当W为-CH(OH)-时,则U为-CH₂-,并且当U为-N(R₂)-时,U为-C(O)-或-CH₂-;V是(1) -CH-,(2) -C(OH)-或(3) -C(卤素)-,但当U为-N(R₂)-时,V为-CH-;Q是-CH(R₁)-或-C(=CHR1a)-,其中R₁是(1) 较低烷基,(2) 环烷基烷基,(3) 芳基烷基,(4) (杂环)烷基,(5) 1-苄氧乙基,(6) 苯氧基,(7) 噻吩氧基或(8) 氨基苯基,前提是当R₁是苯氧基、噻吩氧基或氨基苯基时,B是-CH₂-或-CH(OH)-,或A是氢,而R1a是芳基或杂环;R₃是一个功能基团;R₄是(1) 较低烷基,(2) 环烷基甲基或(3) 苄基;R₅是-CH(OH)-或-C(O)-;R₆是-CH(OH)-或-C(O)-;Z是(1) 较低烷基,(2) 芳基,(3) 芳基烷基,(4) 环烷基,(5) 环烷基烷基,(6) 杂环或(7) (杂环)烷基;或其药学上可接受的盐、酯或前药。
  • Encapsulated renin inhibitor composition
    申请人:Abbott Laboratories
    公开号:US05178877A1
    公开(公告)日:1993-01-12
    A pharmaceutical composition comprising a solution of a tenin inhibitor of the formula: ##STR1## wherein R.sub.1 is 4-piperazinyl, 1-methyl-4-piperazinyl, 1-methyl-1-oxo-4-piperazinyl, 2-oxo-4-piperazinyl, 4-morpholinyl, 4-thiomorpholinyl or 1-methyl-4-homopiperazinyl; R.sub.2 is benzyl, p-methoxybenzyl, 2-phenylethyl, 1-naphthylmethyl or 2-naphthylmethyl; R.sub.3 is 4-thiazolyl, 2-amino-4-thiazolyl, 2-thiazolyl, 5-thiazolyl, 1-pyrazolyl, 3-pyrazolyl, 1-imidazolyl, n-propyl, isopropyl, CH.sub.3 S-- or CH.sub.3 SCH.sub.2 --; R.sub.4 is loweralkyl or cyclopropyl; R.sub.5 is hydrogen or loweralkyl; and X is CH.sub.2 or NH; or a pharmaceutically acceptable salt, ester or prodrug thereof in a pharmaceutically acceptable solvent, said solution being encapsulated in a soft elastic gelatin capsule.
    一种药物组合物,包括式子为:##STR1##的一种腺苷酸酶抑制剂的溶液,其中R.sub.1为4-哌嗪基,1-甲基-4-哌嗪基,1-甲基-1-氧代-4-哌嗪基,2-氧代-4-哌嗪基,4-吗啉基,4-硫代吗啉基或1-甲基-4-同型哌嗪基;R.sub.2为苯甲基,对甲氧基苯甲基,2-苯乙基,1-萘甲基或2-萘甲基;R.sub.3为4-噻唑基,2-氨基-4-噻唑基,2-噻唑基,5-噻唑基,1-吡唑基,3-吡唑基,1-咪唑基,正丙基,异丙基,CH.sub.3S-或CH.sub.3SCH.sub.2-;R.sub.4为低碳基或环丙基;R.sub.5为氢或低碳基;X为CH.sub.2或NH;或其药学上可接受的盐、酯或前药,溶于药学上可接受的溶剂中,该溶液被封装在柔软的弹性明胶胶囊中。
  • Method for treating renal disease
    申请人:Abbott Laboratories
    公开号:US05182266A1
    公开(公告)日:1993-01-26
    The present invention relates to the use of renin inhibitors and to renin inhibitor compositions for prevention, treatment, inhibition or reversal of renal dysfunction or disease, especially renal failure.
    本发明涉及使用肾素抑制剂和肾素抑制剂组合物预防、治疗、抑制或逆转肾功能障碍或疾病,特别是肾衰竭。
  • Renin inhibitors
    申请人:Abbott Laboratories
    公开号:US05284849A1
    公开(公告)日:1994-02-08
    A renin inhibiting compound of the formula: ##STR1## wherein R.sub.1 is 4-piperazinyl, 1-methyl-4-piperazinyl, 1-methyl-1-oxo-4-piperazinyl, 2-oxo-4-piperazinyl, 4-morpholinyl, 4-thiomorpholinyl or 1-methyl-4-homopiperazinyl; R.sub.2 is benzyl, 2-phenylethyl, 1-naphthylmethyl or 2-naphthylmethyl; R.sub.3 is 4-thiazolyl, 2-amino-4-thiazolyl, 2-thiazolyl, 5-thiazolyl, 1-pyrazolyl, 3-pyrazolyl, 1-imidazolyl, n-propyl, isopropyl, CH.sub.3 S--, or CH.sub.3 SCH.sub.2 --; R.sub.4 is isobutyl or cyclopropyl; R.sub.5 is hydrogen or loweralkyl; and X is CH.sub.2 or NH; or a pharmaceutically acceptable salt, ester or prodrug thereof; with the proviso that when X is NH and R.sub.3 is 2-amino-4-thiazolyl, then R.sub.4 is cyclopropyl.
    一种抑制肾素的化合物,其化学式为:##STR1## 其中R.sub.1为4-哌嗪基,1-甲基-4-哌嗪基,1-甲基-1-氧代-4-哌嗪基,2-氧代-4-哌嗪基,4-吗啉基,4-硫代吗啉基或1-甲基-4-杂环戊二氮基;R.sub.2为苄基,2-苯乙基,1-萘甲基或2-萘甲基;R.sub.3为4-噻唑基,2-氨基-4-噻唑基,2-噻唑基,5-噻唑基,1-吡唑基,3-吡唑基,1-咪唑基,正丙基,异丙基,CH.sub.3 S--或CH.sub.3 SCH.sub.2 --;R.sub.4为异丁基或环丙基;R.sub.5为氢或低碳基;X为CH.sub.2或NH;或其药学上可接受的盐,酯或前药;但是当X为NH且R.sub.3为2-氨基-4-噻唑基时,R.sub.4为环丙基。
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