기본 정보
- 표준 SMILES
O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1- InChIKey
DKGZKTPJOSAWFA-UHFFFAOYSA-N- 분자식
- C23H26FN3O2
- 평균 분자량
- 395.5 g/mol
- 단동위원소 질량
- 395.20090529
개요
Spiperone is an azaspiro compound that is 1,3,8-triazaspiro[4.5]decane which is substituted at positions 1, 4, and 8 by phenyl, oxo, and 4-(p-fluorophenyl)-4-oxobutyl groups, respectively. It has a role as a psychotropic drug, an antipsychotic agent, an alpha-adrenergic antagonist, a serotonergic antagonist and a dopaminergic antagonist. It is a member of piperidines, an azaspiro compound, an organofluorine compound, a tertiary amino compound and an aromatic ketone.
이름 및 식별자
- 우선 이름
- Spiperone
- IUPAC
- 8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
- 현지명
- 스파이페론
- 영어명
- SPIPERONE
- 분자식
- C23H26FN3O2
- 분자량
- 395.47
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
749-02-0- PubChem CID
- 5265
- DTXSID
DTXSID5045205- ChEMBL
CHEMBL267930- ChEBI
CHEBI:9233- UNII
- 4X6E73CJ0Q
- EC Number
- 212-024-0
- Nikkaji
- J3.320K
물성
구조 계산 물성
- XLogP
- 3
- 극성 표면적
- 52.7 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 29
- 형식 전하
- 0
- 복잡도
- 577
실험 및 물리화학적 성질
Collision Cross Section
193.8 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
199.03 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
물리화학적 성질
- 녹는점
- 190 · 190-193.60C
- 끓는 점
- 630.6 · 630.6±55.0 °C(Predicted)
- 밀도
- 1.1714 · 1.1714 (estimate)
- 저장 조건
- Store at RT
- 용해도
- 2 O: · H2O: 난용성0.2mg/mL
- 산도 계수 (pKa)
- 8.31 · pKa 8.31 (Uncertain);9.09 (Uncertain)
- 물리적 상태
- 고체
- 색상
- 연노랑
- 수용성
- 32 mg/L · 32mg/L(22 ºC)
- InChI
- 1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
- InChIKey
- DKGZKTPJOSAWFA-UHFFFAOYSA-N
- SMILES
- Fc1ccc(cc1)C(=O)CCCN2CCC3(CC2)N(CNC3=O)c4ccccc4
화학적 성질
Off-White Solid
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (98.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P264, P270, P280, P301+P317, P318, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 68 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
안전 데이터
- wgk
- 3
- rtecs
- XX8925000
- risk_code
- 22-63
- hazard_code
- Xn
- safety_code
- 36/37
- Hazard Classifications
- Acute Tox. 4 OralRepr. 2
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
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.
응용 분야
용도Spiperone is an antipsychotic.
일반 설명Spiperone is a butyrophenone antipsychotic agent. It induces calcium-dependent chloride secretion in the airway and functions as a potential therapeutic target for cystic fibrosis.
상·하류 제품 정보
상류 원료
하류 제품
공급사33 곳
추가 설명
정의ChEBI: An azaspiro compound that is 1,3,8-triazaspiro[4.5]decane which is substituted at positions 1, 4, and 8 by phenyl, oxo, and 4-(p-fluorophenyl)-4-oxobutyl groups, respectively.
관련 반응
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