6-methyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 650181
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)NCC1CN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C)NCC1CCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C20H25N3O2/c1-14-5-3-4-6-17(14)13-23-10-9-16(12-23)11-21-19(24)18-8-7-15(2)22-20(18)25/h3-8,16H,9-13H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: XWSSQSYGUFDISW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-methyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 6-methyl-N-{[1-(2-methylbenzyl)pyrrolidin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 38.03401 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.770034
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8012174
• LogD (pH = 7.4): -0.41596347
• Log P: 1.3925669
• Molar Refractivity: 101.8807 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 1.15
• LOG S: -2.66