N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 846468
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NC1CC(=O)N(C1)CC(C)(C)C
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)NC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C17H25N3O3/c1-10-6-11(2)18-15(22)14(10)16(23)19-12-7-13(21)20(8-12)9-17(3,4)5/h6,12H,7-9H2,1-5H3,(H,18,22)(H,19,23)
• InChIKey: KEAIUJHGUUDRPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 89.1827 cm^3
• Polarizability: 33.74774 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.034633
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.33222276
• LogD (pH = 7.4): 0.3321349
• Log P: 0.33222413

供应商提供(Chembridge)

• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 0.4
• LOG S: -1.87