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

• ChemBase ID: 663810
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C21H24N4O3/c1-13-12-14(2)24(3)18(26)17(13)19(27)25-10-8-21(9-11-25)20(28)22-15-6-4-5-7-16(15)23-21/h4-7,12,23H,8-11H2,1-3H3,(H,22,28)
• InChIKey: ROEPPCJPIBDTSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.8675995
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.36344674
• LogD (pH = 7.4): 0.3634703
• Log P: 0.3634717
• Molar Refractivity: 110.7915 cm^3
• Polarizability: 40.05339 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.04
• LOG S: -2.86
• Polar Surface Area: 83.44 Å^2
• Rotatable Bonds: 1