4'-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 765489
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1nc(on1)C1OCCC1
• Canonical SMILES: O=C1N(Cc2noc(n2)C2CCCO2)c2ccccc2NC21CCNCC2
• InChI: InChI=1S/C19H23N5O3/c25-18-19(7-9-20-10-8-19)22-13-4-1-2-5-14(13)24(18)12-16-21-17(27-23-16)15-6-3-11-26-15/h1-2,4-5,15,20,22H,3,6-12H2
• InChIKey: HOVGEUBPMVJOMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4'-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 4'-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 4'-{[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]methyl}-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.867253
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6961014
• LogD (pH = 7.4): -1.7030761
• Log P: 0.62082106
• Molar Refractivity: 100.7876 cm^3
• Polarizability: 37.70038 Å^3
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.46
• LOG S: -2.29
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 3