N-(adamantan-1-yl)-6-{[cyclohexyl(methyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 421106
• Molecular Formular: C24H35N3O2
• Molecular Mass: 397.5536
• Monoisotopic Mass: 397.27292738
• SMILES: c1(c(=O)[nH]c(cc1)CN(C1CCCCC1)C)C(=O)NC12CC3CC(C1)CC(C2)C3
• Canonical SMILES: CN(C1CCCCC1)Cc1ccc(c(=O)[nH]1)C(=O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C24H35N3O2/c1-27(20-5-3-2-4-6-20)15-19-7-8-21(22(28)25-19)23(29)26-24-12-16-9-17(13-24)11-18(10-16)14-24/h7-8,16-18,20H,2-6,9-15H2,1H3,(H,25,28)(H,26,29)
• InChIKey: IJGZAAGQYXQIGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-1-yl)-6-{[cyclohexyl(methyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(adamantan-1-yl)-6-{[cyclohexyl(methyl)amino]methyl}-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-1-adamantyl-6-{[cyclohexyl(methyl)amino]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.217173
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.35017616
• LogD (pH = 7.4): 1.300549
• Log P: 2.5371966
• Molar Refractivity: 116.5591 cm^3
• Polarizability: 44.748344 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.25
• LOG S: -5.05
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5