1-(oxan-3-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 748186
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)C1COCCC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C1CCCOC1
• InChI: InChI=1S/C17H23N3O2/c21-16-17(19-15-6-2-1-5-14(15)18-16)7-9-20(10-8-17)13-4-3-11-22-12-13/h1-2,5-6,13,19H,3-4,7-12H2,(H,18,21)
• InChIKey: SOWOYDYZVZTQHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-3-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-(oxan-3-yl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-(tetrahydro-2H-pyran-3-yl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973766
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8894138
• LogD (pH = 7.4): -0.15644385
• Log P: 1.0586057
• Molar Refractivity: 88.3013 cm^3
• Polarizability: 32.955284 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.46
• LOG S: -2.65
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 1