1-[(8-methylquinolin-5-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 347741
• Molecular Formular: C23H24N4O
• Molecular Mass: 372.46286
• Monoisotopic Mass: 372.19501141
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1c3c(nccc3)c(cc1)C)CC2
• Canonical SMILES: Cc1ccc(c2c1nccc2)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C23H24N4O/c1-16-8-9-17(18-5-4-12-24-21(16)18)15-27-13-10-23(11-14-27)22(28)25-19-6-2-3-7-20(19)26-23/h2-9,12,26H,10-11,13-15H2,1H3,(H,25,28)
• InChIKey: DFQHWDAEAZDOBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(8-methylquinolin-5-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-[(8-methylquinolin-5-yl)methyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-[(8-methyl-5-quinolinyl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.9737835
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.10137425
• LogD (pH = 7.4): 1.5452063
• Log P: 3.0355659
• Molar Refractivity: 113.6217 cm^3
• Polarizability: 43.635303 Å^3
• Polar Surface Area: 57.26 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 2
• Log P: 3.06
• LOG S: -4.53
• Polar Surface Area: 57.26 Å^2