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80125-14-0 分子结构
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3-bromo-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2,6-dimethoxybenzamide

ChemBase编号:292
分子式:C16H23BrN2O3
平均质量:371.26942
单一同位素质量:370.08920461
SMILES和InChIs

SMILES:
Brc1c(OC)c(C(=O)NC[C@H]2N(CCC2)CC)c(OC)cc1
Canonical SMILES:
CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(c1OC)Br
InChI:
InChI=1S/C16H23BrN2O3/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)/t11-/m0/s1
InChIKey:
GUJRSXAPGDDABA-NSHDSACASA-N

引用这个纪录

CBID:292 http://www.chembase.cn/molecule-292.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
3-bromo-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2,6-dimethoxybenzamide
IUPAC传统名
remoxipride
别名
Remoxiprida [INN-Spanish]
Remoxipride [Usan:Ban:Inn]
Remoxipridum [INN-Latin]
Romoxipride
Remoxipride
(S)-3-BroMo-N-((1-ethylpyrrolidin-2-yl)Methyl)-2,6-diMethoxybenzaMide
CAS号
80125-14-0
PubChem SID
46508689
160963755
PubChem CID
54477

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID 价格
苏州艾佳
AJA-O5431 external link 加入购物车 请登录

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 13.061707  质子受体
质子供体 LogD (pH = 5.5) -0.46103975 
LogD (pH = 7.4) 1.3025001  Log P 2.3419893 
摩尔折射率 90.5612 cm3 极化性 34.70597 Å3
极化表面积 50.8 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 2.94  LOG S -3.47 
溶解度 1.27e-01 g/l 

分子性质

分子性质

理化性质 产品相关信息 生物活性(PubChem)
溶解度
74 mg/L expand 查看数据来源
疏水性(logP)
2.9 expand 查看数据来源
纯度
97% expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank
DrugBank -  DB00409 external link
Item Information
Drug Groups approved; withdrawn
Description An antipsychotic agent that is specific for dopamine D2 receptors. It has been shown to be effective in the treatment of schizophrenia. [PubChem]
Indication Remoxipride is an atypical antipsychotic once used for the treatment of schizophrenia.
Pharmacology Remoxipride, a substituted benzamide, is a selective D2 receptor antagonist. It has been shown to be effective in the treatment of schizophrenia. Some antipsychotics block domapinergic receptors as well as cholinergic, noradrenergic and histaminergic receptors. Remoxipride was developed to act specifically on the dopamine D2 receptor. As a consequence, several undesired side effects can occur. Patients often feel they are not taking any antipsychotic drug. It has a potent affinity for the sigma receptor, but it is unclear whether it is a sigma agonist or antagonist. The contribution of this property to its clinical profile is unknown. Blocking the D2 dopamine receptor is known to cause relapse in patients that have achieved remission from depression, and such blocking also counteracts the effectiveness of SSRI medication.
Affected Organisms
Humans and other mammals
Biotransformation No active metabolites
Absorption Rapidly absorbed. Absolute bioavailability is 90%.
Half Life 4-7 hours
Protein Binding 89-98%
External Links
Wikipedia

参考文献

参考文献

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专利

专利

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互联网资源

互联网资源

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