3-tert-ブチル-2,3,4,4a,8,9,13b,14-オクタヒドロ-1H-ベンゾ[6,7]シクロヘプタ[1,2,3-de]ピリド[2,1-a]イソキノリン-3-オール

Butaclamol

HCID 37461CAS 36504-93-5

基本情報

標準SMILES
CC(C)(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1
InChIKey
ZZJYIKPMDIWRSN-TZBSWOFLSA-N
分子式
C25H31NO
平均分子量
361.5 g/mol
単同位体質量
361.24056461

概要

(+)-butaclamol is an organic heteropentacyclic compound that is 2,3,4,4a,8,9,13b,14-octahydro-1H-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinoline substituted at position 3 by both hydroxy and tert-butyl groups. It has a role as a dopaminergic antagonist. It is an amino alcohol, a tertiary alcohol, an organic heteropentacyclic compound and a tertiary amino compound.

名称と識別子

優先名称
Butaclamol
IUPAC
(1R,6R,8R)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol
現地名
3-tert-ブチル-2,3,4,4a,8,9,13b,14-オクタヒドロ-1H-ベンゾ[6,7]シクロヘプタ[1,2,3-de]ピリド[2,1-a]イソキノリン-3-オール
英語名
Butaclamol
分子式
C25H31NO
分子量
361.52

名称と別名

BUTACLAMOLA7A2802VNLl-ButaclamolDTXSID5048429RefChem:917727DTXCID60820423ButaclamolumButaclamol free baseButaclamol [INN]36504-93-5CHEMBL1255588(1R,6R,8R)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol
名称をさらに表示
6-tert-ブチル-3-アザペンタシクロ[11.8.1.03,8.09,22.016,21]ドコサ-9(22),10,12,16,18,20-ヘキサエン-6-オール3-tert-ブチル-2,3,4,4a,8,9,13b,14-オクタヒドロ-1H-ベンゾ[6,7]シクロヘプタ[1,2,3-de]ピリド[2,1-a]イソキノリン-3-オール028ZZJYIKPMDIWRSN-TZBSWOFLSA-N1H-Benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinolin-3-ol, 3-(1,1-dimethylethyl)-2,3,4,4a,8,9,13b,14-octahydro-, (3R,4aR,13bR)-rel-
1H-Benzo(6,7)cyclohepta(1,2,3-de)-pyrido(2,1-a)isoquinolin-3-ol, 3-(1,1-dimethylethyl)-2,3,4,4a,8,9,13b,14-octahydro-, hydrochloride, (3alpha,4alpha,13beta)-(+/-)-(+)butaclamol(+) butaclamol36504-93-5 (free base)Butaclamolum [Latin]UNII-A7A2802VNLorb1703644SCHEMBL12119010

データベース識別子

CAS
36504-93-5
PubChem CID
37461
DTXSID
DTXSID5048429
ChEMBL
CHEMBL1255588、CHEMBL8514
ChEBI
CHEBI:73298
UNII
A7A2802VNL
Nikkaji
J10.271G

物性

構造計算による物性

XLogP
5
極性表面積
23.5 Ų
水素結合供与体数
1
水素結合受容体数
2
回転可能結合数
1
重原子数
27

物理化学的性質

沸点
500.3 · 500.3±38.0 °C(Predicted)
比重(密度)
1.16 · 1.16±0.1 g/cm3(Predicted)
酸解離定数(Pka)
14.84 · 14.84±0.20(Predicted)

化学と産業

薬理情報

MeSH Pharmacological Classification · 2 件

Agents that control agitated psychotic behavior, alleviate acute psychotic states, reduce psychotic symptoms, and exert a quieting effect. They are used in SCHIZOPHRENIA; senile dementia; transient psychosis following surgery; or MYOCARDIAL INFARCTION; etc. These drugs are often referred to as neuroleptics alluding to the tendency to produce neurological side effects, but not all antipsychotics are likely to produce such effects. Many of these drugs may also be effective against nausea, emesis, and pruritus.

Drugs that bind to but do not activate DOPAMINE RECEPTORS, thereby blocking the actions of dopamine or exogenous agonists. Many drugs used in the treatment of psychotic disorders (ANTIPSYCHOTIC AGENTS) are dopamine antagonists, although their therapeutic effects may be due to long-term adjustments of the brain rather than to the acute effects of blocking dopamine receptors. Dopamine antagonists have been used for several other clinical purposes including as ANTIEMETICS, in the treatment of Tourette syndrome, and for hiccup. Dopamine receptor blockade is associated with NEUROLEPTIC MALIGNANT SYNDROME.

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関連反応

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