3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 308921
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: C1(=O)Nc2c(NC31CCNCC3)cccc2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCNCC2
• InChI: InChI=1S/C12H15N3O/c16-11-12(5-7-13-8-6-12)15-10-4-2-1-3-9(10)14-11/h1-4,13,15H,5-8H2,(H,14,16)
• InChIKey: LBMJLMGXMFEOAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

Database IDs

• CAS Number: 1051932-06-9
• MDL Number: MFCD12827503

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.9455357
• LogD (pH = 7.4): -2.0538774
• Log P: 0.25696868
• Molar Refractivity: 64.7519 cm^3
• Polarizability: 23.78141 Å^3
• Polar Surface Area: 53.16 Å^2