기본 정보
- CAS
96744-75-1- 표준 SMILES
CN(C(=O)Cc1ccccc1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1- InChIKey
PGZRDDYTKFZSFR-ONTIZHBOSA-N- 분자식
- C22H32N2O2
- 평균 분자량
- 356.5 g/mol
- 단동위원소 질량
- 356.24637827
개요
U69593 is a monocarboxylic acid amide obtained by formal condensation between the carboxy group of phenylacetic acid and the secodary amino group of (5R,7S,8S)-N-methyl-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-amine. It has a role as a diuretic, a kappa-opioid receptor agonist and an anti-inflammatory agent. It is an organic heterobicyclic compound, a monocarboxylic acid amide, an oxaspiro compound and a N-alkylpyrrolidine.
이름 및 식별자
- 우선 이름
- U-69593
- IUPAC
- N-methyl-2-phenyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide
- 영어명
- U-69593
- 분자식
- C22H32N2O2
- 분자량
- 356.5
이름 및 동의어
U-69593U69593U 69593U 69,593J5S4K6TKTGN-methyl-2-phenyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamiden-methyl-2-phenyl-n-[(5r,7s,8s)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]dec-8-yl]acetamideBenzeneacetamide, N-methyl-N-(7-(1-pyrrolidinyl)-1-oxaspiro(4.5)dec-8-yl)-, (5alpha,7alpha,8beta)-(-)-CHEBI:73357U-69,593Benzeneacetamide, N-methyl-N-((5R,7S,8S)-7-(1-pyrrolidinyl)-1-oxaspiro(4.5)dec-8-yl)-benzeneacetamide, N-methyl-N-[(5R,7S,8S)-7-(1-pyrrolidinyl)-1-oxaspiro[4.5]dec-8-yl]-
이름 더 보기
U-69593【U103】U-69593 SELECTIVE K OPIOID AGU-69593, kappa1-opioid receptor agonistN-Methyl-N-[(5R,7S,8S)-7-(1-pyrrolidinyl)-1-oxaspiro[4.5]dec-8-yl]benzeneacetamide(5A,7A,8B)-(-)-N-METHYL-(7-(1-PYRROLIDINYL)-1-OXASPIRO (4.5)DEC-8- YL)BENZENEACETAMIDE)U69593, (+)-(5α,7α,8β)-N-Methyl-N-[7-(1-pyrrolidinyl)-1-oxaspiro[4.5]dec-8-yl]-benzeneacetamide(5ALPHA,7ALPHA,8BETA)-(+)-N-METHYL-N-(7-[1-PYRROLIDINYL]-1-OXASPIRO[4.5]DEC-8-YL)-BENZENEACETAMIDE
물성
구조 계산 물성
- XLogP
- 3
- 극성 표면적
- 32.8 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 26
- 형식 전하
- 0
- 복잡도
- 485
물리화학적 성질
- 녹는점
- 120 · 120-123℃
- 끓는 점
- 518.7 · 518.7±50.0 °C(Predicted)
- 밀도
- 1.13 · 1.13
- 저장 조건
- 2 · 2-8°C
- 용해도
- 2 O: · H2O: 14 mg/mL
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 9.15 · 9.15±0.20(Predicted)
- 색상
- 하얀색
- 수용성
- 45 % · 45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: 10mg/mL0.1 M HCl: >40mg/mLethanol: >40mg/mL0.1 M NaOH: insolubleH2O: insoluble
- InChI
- 1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22-/m0/s1
- InChIKey
- PGZRDDYTKFZSFR-ONTIZHBOSA-N
- SMILES
- CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N3CCCC3)C(=O)Cc4ccccc4
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Compounds capable of relieving pain without the loss of CONSCIOUSNESS.
Agents that promote the excretion of urine through their effects on kidney function.
응용 분야
용도U-69593 is a selective κ-opioid receptor agonist. A safe opioid analgesic.
추가 설명
정의ChEBI: U69593 is a monocarboxylic acid amide obtained by formal condensation between the carboxy group of phenylacetic acid and the secodary amino group of (5R,7S,8S)-N-methyl-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-amine. It has a role as a kappa-opioid receptor agonist, an anti-inflammatory agent and a diuretic. It is an oxaspiro compound, a N-alkylpyrrolidine, an organic heterobicyclic compound and a monocarboxylic acid amide.
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