N-cyclohexyl-5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 328338
• Molecular Formular: C23H35N3O4
• Molecular Mass: 417.5417
• Monoisotopic Mass: 417.26275662
• SMILES: c1(c(=O)c(C(=O)NC2CCCCC2)cn(c1)CC(C)C)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CC(Cn1cc(C(=O)NC2CCCCC2)c(=O)c(c1)C(=O)N1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C23H35N3O4/c1-15(2)10-25-13-19(22(28)24-18-8-6-5-7-9-18)21(27)20(14-25)23(29)26-11-16(3)30-17(4)12-26/h13-18H,5-12H2,1-4H3,(H,24,28)/t16-,17+
• InChIKey: XCDDBMWXZBEDKD-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-cyclohexyl-5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• Synonyms: N-cyclohexyl-5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-1-isobutyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.342909
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.546651
• LogD (pH = 7.4): 2.546652
• Log P: 2.546652
• Molar Refractivity: 116.0647 cm^3
• Polarizability: 44.75899 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.71
• LOG S: -5.25
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 4