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
名称をさらに表示
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
- 形式電荷
- 0
- 複雑度
- 553
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
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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