U-69593
Grundinformationen
- CAS
96744-75-1- Standard-SMILES
CN(C(=O)Cc1ccccc1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1- InChIKey
PGZRDDYTKFZSFR-ONTIZHBOSA-N- Summenformel
- C22H32N2O2
- Durchschnittliche Molmasse
- 356,5 g/mol
- Monoisotopische Masse
- 356,24637827
Überblick
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.
Namen und Bezeichner
- Bevorzugter Name
- U-69593
- IUPAC
- N-methyl-2-phenyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide
- Englischer Name
- U-69593
- Summenformel
- C22H32N2O2
- Molmasse
- 356.5
Namen und Synonyme
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]-
Weitere Namen anzeigen
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
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3
- Polarare Oberfläche (TPSA)
- 32,8 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 26
- Formalladung
- 0
- Komplexität
- 485
Physikochemische Eigenschaften
- Schmelzpunkt
- 120 · 120-123℃
- Siedepunkt
- 518.7 · 518.7±50.0 °C(Predicted)
- Dichte
- 1.13 · 1.13
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- 2 O: · H2O: 14 mg/mL
- Aggregatzustand
- solid
- pka
- 9.15 · 9.15±0.20(Predicted)
- Farbe
- white
- Wasserlöslichkeit
- 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
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
Sicherheitsdaten
- wgk
- 3
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
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.
Anwendungen
VerwendenU-69593 is a selective κ-opioid receptor agonist. A safe opioid analgesic.
Ergänzende Hinweise
DefinitionChEBI: 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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