1-ethyl-4,6-dimethyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 828220
• Molecular Formular: C19H31N3O2
• Molecular Mass: 333.46834
• Monoisotopic Mass: 333.24162725
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)NCC1CCN(C1)CC(C)C)C
• InChI: InChI=1S/C19H31N3O2/c1-6-22-15(5)9-14(4)17(19(22)24)18(23)20-10-16-7-8-21(12-16)11-13(2)3/h9,13,16H,6-8,10-12H2,1-5H3,(H,20,23)
• InChIKey: KQGPYXVHHMBUOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4,6-dimethyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-ethyl-4,6-dimethyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-2-oxopyridine-3-carboxamide
• Synonyms: 1-ethyl-N-[(1-isobutylpyrrolidin-3-yl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.684286
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0807781
• LogD (pH = 7.4): -1.140009
• Log P: 1.3754545
• Molar Refractivity: 99.8984 cm^3
• Polarizability: 37.725883 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.14
• LOG S: -3.46
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 6