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

• ChemBase ID: 458258
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)CC1CCC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)CC1CCC1
• InChI: InChI=1S/C17H23N3O/c21-16-17(19-15-7-2-1-6-14(15)18-16)8-10-20(11-9-17)12-13-4-3-5-13/h1-2,6-7,13,19H,3-5,8-12H2,(H,18,21)
• InChIKey: HWKSCSCTHNDEGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973883
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5039203
• LogD (pH = 7.4): -0.17318137
• Log P: 1.8651625
• Molar Refractivity: 86.5896 cm^3
• Polarizability: 32.26226 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.77
• LOG S: -3.65
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2