1-(6-fluoro-4-methylquinolin-2-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 595530
• Molecular Formular: C22H21FN4O
• Molecular Mass: 376.4267432
• Monoisotopic Mass: 376.16993953
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(c1nc3c(c(c1)C)cc(cc3)F)CC2
• Canonical SMILES: Fc1ccc2c(c1)c(C)cc(n2)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C22H21FN4O/c1-14-12-20(24-17-7-6-15(23)13-16(14)17)27-10-8-22(9-11-27)21(28)25-18-4-2-3-5-19(18)26-22/h2-7,12-13,26H,8-11H2,1H3,(H,25,28)
• InChIKey: DAVCEUZWJCGYMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-fluoro-4-methylquinolin-2-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-(6-fluoro-4-methylquinolin-2-yl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-(6-fluoro-4-methyl-2-quinolinyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.97373
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5208614
• LogD (pH = 7.4): 3.9303906
• Log P: 3.9393723
• Molar Refractivity: 110.0375 cm^3
• Polarizability: 41.007736 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.43
• LOG S: -4.02
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 1