1-(6-methyl-4-oxo-1,4-dihydropyridine-3-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 435301
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: c1(C(=O)N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)c(=O)cc([nH]c1)C
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C19H20N4O3/c1-12-10-16(24)13(11-20-12)17(25)23-8-6-19(7-9-23)18(26)21-14-4-2-3-5-15(14)22-19/h2-5,10-11,22H,6-9H2,1H3,(H,20,24)(H,21,26)
• InChIKey: GINOIYDEKGUSER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methyl-4-oxo-1,4-dihydropyridine-3-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-(6-methyl-4-oxo-1H-pyridine-3-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-[(6-methyl-4-oxo-1,4-dihydro-3-pyridinyl)carbonyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.066325
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.15329634
• LogD (pH = 7.4): 0.15331484
• Log P: 0.15332411
• Molar Refractivity: 101.1839 cm^3
• Polarizability: 36.380848 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: -0.32
• LOG S: -2.81
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 1