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

• ChemBase ID: 706413
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(c([nH]cc(c1=O)C)CN1CCC2(C(=O)Nc3c(N2)cccc3)CC1)C
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C20H24N4O2/c1-13-11-21-17(14(2)18(13)25)12-24-9-7-20(8-10-24)19(26)22-15-5-3-4-6-16(15)23-20/h3-6,11,23H,7-10,12H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: MEKPJXWCLXAIEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-[(3,5-dimethyl-4-oxo-1,4-dihydro-2-pyridinyl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.918097
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5215251
• LogD (pH = 7.4): 1.0748818
• Log P: 1.3786091
• Molar Refractivity: 105.4787 cm^3
• Polarizability: 38.512993 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.84
• LOG S: -3.34
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 2