5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-[(4-methylphenyl)methyl]-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 584003
• Molecular Formular: C28H32N4O4
• Molecular Mass: 488.57808
• Monoisotopic Mass: 488.24235552
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCc1ccc(cc1)C)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C28H32N4O4/c1-19-7-9-22(10-8-19)14-30-27(34)24-17-31(13-11-23-6-4-5-12-29-23)18-25(26(24)33)28(35)32-15-20(2)36-21(3)16-32/h4-10,12,17-18,20-21H,11,13-16H2,1-3H3,(H,30,34)/t20-,21+
• InChIKey: LSZVJAXAAOAHCS-OYRHEFFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-[(4-methylphenyl)methyl]-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-[(4-methylphenyl)methyl]-4-oxo-1-[2-(pyridin-2-yl)ethyl]pyridine-3-carboxamide
• Synonyms: 5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-N-(4-methylbenzyl)-4-oxo-1-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.007524
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.533827
• LogD (pH = 7.4): 2.5658333
• Log P: 2.5662582
• Molar Refractivity: 137.593 cm^3
• Polarizability: 52.558155 Å^3
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.29
• LOG S: -6.99
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 7