(2S)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]-2-phenylacetamide

• ChemBase ID: 478237
• Molecular Formular: C16H17N3O3
• Molecular Mass: 299.32448
• Monoisotopic Mass: 299.12699142
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N[C@H](C(=O)N)c1ccccc1
• Canonical SMILES: NC(=O)[C@H](c1ccccc1)NC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C16H17N3O3/c1-9-8-10(2)18-15(21)12(9)16(22)19-13(14(17)20)11-6-4-3-5-7-11/h3-8,13H,1-2H3,(H2,17,20)(H,18,21)(H,19,22)/t13-/m0/s1
• InChIKey: WOEXMYZPZRVBEM-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]-2-phenylacetamide
• IUPAC Traditional name: (2S)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)formamido]-2-phenylacetamide
• Synonyms: N-[(1S)-2-amino-2-oxo-1-phenylethyl]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.997796
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.07374124
• LogD (pH = 7.4): 0.0736454
• Log P: 0.073742524
• Molar Refractivity: 83.2043 cm^3
• Polarizability: 31.169344 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.17
• LOG S: -2.84
• Polar Surface Area: 105.05 Å^2
• Rotatable Bonds: 4