3-methoxy-1-(2-{9-oxa-2-azaspiro[5.5]undecan-2-yl}-2-oxoethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 574287
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CC2(CCC1)CCOCC2
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCCC2(C1)CCOCC2
• InChI: InChI=1S/C17H24N2O4/c1-22-14-4-2-8-18(16(14)21)12-15(20)19-9-3-5-17(13-19)6-10-23-11-7-17/h2,4,8H,3,5-7,9-13H2,1H3
• InChIKey: XRNMIOFZOYEZHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-1-(2-{9-oxa-2-azaspiro[5.5]undecan-2-yl}-2-oxoethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-methoxy-1-(2-{9-oxa-2-azaspiro[5.5]undecan-2-yl}-2-oxoethyl)pyridin-2-one
• Synonyms: 3-methoxy-1-[2-(9-oxa-2-azaspiro[5.5]undec-2-yl)-2-oxoethyl]pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.286285
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.004242692
• LogD (pH = 7.4): -0.0042426893
• Log P: -0.004242689
• Molar Refractivity: 87.9218 cm^3
• Polarizability: 33.211258 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.56
• LOG S: -2.02
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3