N-methyl-2-phenyl-N-[7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-yl]acetamide

• ChemBase ID: 104352
• Molecular Formular: C22H32N2O2
• Molecular Mass: 356.50168
• Monoisotopic Mass: 356.24637827
• SMILES: CN(C1CCC2(CCCO2)CC1N1CCCC1)C(=O)Cc1ccccc1
• Canonical SMILES: O=C(N(C1CCC2(CC1N1CCCC1)CCCO2)C)Cc1ccccc1
• InChI: 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
• InChIKey: PGZRDDYTKFZSFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-phenyl-N-[7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-yl]acetamide
• IUPAC Traditional name: N-methyl-2-phenyl-N-[7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-yl]acetamide
• Synonyms: U-69,593; (5α,7α,8β)-(+)-N-METHYL-N-(7-[1-PYRROLIDINYL]-1-OXASPIRO[4.5]DEC-8-YL)-BENZENEACETAMIDE

Database IDs

• CAS Number: 96744-75-1
• PubChem SID: 162091528
• PubChem CID: 4656409

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.82914925
• LogD (pH = 7.4): 0.2654632
• Log P: 2.6034946
• Molar Refractivity: 104.4324 cm^3
• Polarizability: 41.03713 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02155653

(U-69,593) A kappa agonist

REFERENCES

• Gillan, M.G.C. and Kosterlitz, H., Br. J. Pharmac., 77: 461 (1982).