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7416-34-4 分子结构
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3-ethyl-2-methyl-5-(morpholin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-4-one

ChemBase编号:1394
分子式:C16H24N2O2
平均质量:276.37396
单一同位素质量:276.18377802
SMILES和InChIs

SMILES:
O1CCN(CC2CCc3[nH]c(c(c3C2=O)CC)C)CC1
Canonical SMILES:
CCc1c(C)[nH]c2c1C(=O)C(CC2)CN1CCOCC1
InChI:
InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3
InChIKey:
KLPWJLBORRMFGK-UHFFFAOYSA-N

引用这个纪录

CBID:1394 http://www.chembase.cn/molecule-1394.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-ethyl-2-methyl-5-(morpholin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-4-one
IUPAC传统名
molindone
商标名
Moban
别名
3-ethyl-2-methyl-5-(morpholin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-4-one
(+-)-molindone
Molindona [inn-spanish]
Molindonum [inn-latin]
Molindone
CAS号
7416-34-4
MDL号
MFCD00866709
PubChem SID
46504744
160964854
PubChem CID
23897
ATC码
N05AE02
CHEMBL
460
Chemspider ID
22342
DrugBank ID
DB01618
IUPHAR配体索引
207
KEGG ID
D08226
美国药典/FDA物质标识码
RT3Y3QMF8N
维基百科标题
Molindone
Medline Plus
a682238

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
Enamine
EN300-51101 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 15.337675  质子受体
质子供体 LogD (pH = 5.5) 0.8571428 
LogD (pH = 7.4) 1.9640257  Log P 2.035115 
摩尔折射率 81.0594 cm3 极化性 30.793152 Å3
极化表面积 45.33 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 2.09  LOG S -2.77 
溶解度 4.74e-01 g/l 

分子性质

分子性质

理化性质 药理学性质 产品相关信息 生物活性(PubChem)
熔点
179 - 181°C expand 查看数据来源
疏水性(logP)
2.572 expand 查看数据来源
给药途径
Oral expand 查看数据来源
排泄
Minor, renal and fecal expand 查看数据来源
半衰期
1.5 hours expand 查看数据来源
代谢
Hepatic expand 查看数据来源
法定药品分级
Rx-only expand 查看数据来源
妊娠期药物分类
C expand 查看数据来源
纯度
95% expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank Wikipedia Wikipedia
DrugBank -  DB01618 external link
Item Information
Drug Groups approved
Description An indole derivative effective in schizophrenia and other psychoses and possibly useful in the treatment of the aggressive type of undersocialized conduct disorder. Molindone has much lower affinity for D2 receptors than most antipsychotic agents and has a relatively low affinity for D1 receptors. It has only low to moderate affinity for cholinergic and alpha-adrenergic receptors. Some electrophysiologic data from animals indicate that molindone has certain characteristics that resemble those of clozapine. (From AMA Drug Evaluations Annual, 1994, p283)
Indication Molindone is used for the management of the manifestations of psychotic disorders.
Pharmacology Molindone is a dihydroindolone compound which is not structurally related to the phenothiazines, the butyrophenones, or the thioxanthenes. Molindone has a pharmacological profile in laboratory animals which predominantly resembles that of major tranquilizers causing reduction of spontaneous locomotion and aggressiveness, suppression of a conditioned response and antagonism of the bizarre stereotyped behavior and hyperactivity induced by amphetamines. In addition, molindone antagonizes the depression caused by the tranquilizing agent tetrabenazine.
Affected Organisms
Humans and other mammals
Biotransformation Most likely hepatic. 36 metabolites have been recognized, some of which may be active.
Absorption Rapidly absorbed from the gastrointestinal tract following oral administration.
Elimination Human metabolic studies show molindone to be rapidly absorbed and metabolized when given orally. There are 36 recognized metabolites with less than 2-3% unmetabolized molindone being excreted in urine and feces.
External Links
Wikipedia
RxList
PDRhealth
Drugs.com

参考文献

参考文献

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专利

专利

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