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18016-80-3 分子结构
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3,3-diethyl-1-[(4S,7R)-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl]urea

ChemBase编号:471
分子式:C20H26N4O
平均质量:338.44664
单一同位素质量:338.21066147
SMILES和InChIs

SMILES:
O=C(N[C@@H]1CN([C@H]2C(=C1)c1c3c(C2)c[nH]c3ccc1)C)N(CC)CC
Canonical SMILES:
CCN(C(=O)N[C@@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)CC
InChI:
InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m0/s1
InChIKey:
BKRGVLQUQGGVSM-KBXCAEBGSA-N

引用这个纪录

CBID:471 http://www.chembase.cn/molecule-471.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
3,3-diethyl-1-[(4S,7R)-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl]urea
3,3-diethyl-1-[(4S,7R)-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaen-4-yl]urea
IUPAC传统名
lisuride
商标名
Lisurida [INN-Spanish]
Lisuride Maleate
Lisuride [INN]
Lisuridum [INN-Latin]
Lysuride
别名
1,1-Diethyl-3-((6aR,9S)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-9-yl)urea
N'-[(8α)-9,10-Didehydro-6-methylergolin-8-yl]-N,N-diethylurea
(+)-(5R,8S)-Lisuride
1,1-Diethyl-3-(D-6-methylisoergolen-8-yl)urea
3-(9,10-Didehydro-6-methylergolin-8α-yl)-1,1-diethylurea
N-(D-6-Methyl-8-isoergolenyl)-N',N'-diethylurea
Lysuride
Lisurid
9-(3,3-Diethylureido)-4,6,6a,7,8,9-hexahydro-7-methylindolo[4,3-fg]quinoline
Mesorgydine
Methylergol Carbamide
Lisuride
CAS号
18016-80-3
PubChem SID
46505557
160963934
PubChem CID
28864

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
TRC
L469075 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 15.356023  质子受体
质子供体 LogD (pH = 5.5) 0.77861863 
LogD (pH = 7.4) 2.055596  Log P 2.1692288 
摩尔折射率 101.8121 cm3 极化性 39.82207 Å3
极化表面积 51.37 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 2.37  LOG S -3.38 
溶解度 1.40e-01 g/l 

分子性质

分子性质

理化性质 安全信息 产品相关信息 生物活性(PubChem)
疏水性(logP)
2.2 expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
质检报告
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详细说明

详细说明

DrugBank DrugBank TRC TRC
DrugBank -  DB00589 external link
Item Information
Drug Groups approved
Description An ergot derivative that acts as an agonist at dopamine D2 receptors (dopamine agonists). It may also act as an antagonist at dopamine D1 receptors, and as an agonist at some serotonin receptors (serotonin agonists). [PubChem]
Indication For the management of Parkinson's Disease
Affected Organisms
Humans and other mammals
Protein Binding about 15%
External Links
Wikipedia
Toronto Research Chemicals -  L469075 external link
A dopamine and serotonin receptor partial agonist with high affinity for the dopamine D2, D3 and D4 receptors, as well as serotonin 5-HT1A and 5-HT2A/C receptors. An anti-parkinson agent.

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • De Keyser, J. et al.: Prog. Neuro-Psychopharmacol. Biol. Psych., 19, 1147 (1995)
  • Bakker, R.A. et al.: Mol. Pharmacol., 65, 1048 (1995)
  • Woitalla, D. et al.: J. Neural Trans. Supp., 68, 89 (1995)
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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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