N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-6-methylpyridine-3-carboxamide

• ChemBase ID: 410703
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: N1(C(=O)CC(NC(=O)c2cnc(cc2)C)C1)CC(C)(C)C
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)NC(=O)c1ccc(nc1)C
• InChI: InChI=1S/C16H23N3O2/c1-11-5-6-12(8-17-11)15(21)18-13-7-14(20)19(9-13)10-16(2,3)4/h5-6,8,13H,7,9-10H2,1-4H3,(H,18,21)
• InChIKey: MFEXJNBFOKSMKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-6-methylpyridine-3-carboxamide
• IUPAC Traditional name: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-6-methylpyridine-3-carboxamide
• Synonyms: N-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]-6-methylnicotinamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.227723
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.79784656
• LogD (pH = 7.4): 0.8268283
• Log P: 0.8272116
• Molar Refractivity: 80.7108 cm^3
• Polarizability: 31.090622 Å^3
• Polar Surface Area: 62.3 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 2.71
• LOG S: -2.67
• Polar Surface Area: 62.3 Å^2