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

• ChemBase ID: 785925
• Molecular Formular: C22H20N4O3
• Molecular Mass: 388.4192
• Monoisotopic Mass: 388.15354052
• SMILES: c1(C(=O)N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C22H20N4O3/c27-19-13-15(14-5-1-2-6-16(14)23-19)20(28)26-11-9-22(10-12-26)21(29)24-17-7-3-4-8-18(17)25-22/h1-8,13,25H,9-12H2,(H,23,27)(H,24,29)
• InChIKey: XOAGWOJFBHDLDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.829087
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1784546
• LogD (pH = 7.4): 1.1784843
• Log P: 1.1784862
• Molar Refractivity: 112.9525 cm^3
• Polarizability: 40.72894 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.35
• LOG S: -3.19
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 1