1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-3-methoxy-1,2-dihydropyridin-2-one

• ChemBase ID: 603522
• Molecular Formular: C14H20N2O4
• Molecular Mass: 280.3196
• Monoisotopic Mass: 280.14230713
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C14H20N2O4/c1-10-7-16(8-11(2)20-10)13(17)9-15-6-4-5-12(19-3)14(15)18/h4-6,10-11H,7-9H2,1-3H3/t10-,11+
• InChIKey: OMPWUKHHLYGJCK-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-3-methoxy-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-3-methoxypyridin-2-one
• Synonyms: 1-{2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-3-methoxypyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.240463
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.16041657
• LogD (pH = 7.4): -0.16041657
• Log P: -0.16041657
• Molar Refractivity: 75.2729 cm^3
• Polarizability: 28.43075 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.57
• LOG S: -1.73
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3