5-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-1-(cyclohexylmethyl)-4-oxo-N-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 557834
• Molecular Formular: C23H33N3O3
• Molecular Mass: 399.52642
• Monoisotopic Mass: 399.25219193
• SMILES: c1(C(=O)N2C3CC(C2)CC3)c(=O)c(C(=O)NC(C)C)cn(c1)CC1CCCCC1
• Canonical SMILES: CC(NC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)N1CC2CC1CC2)C
• InChI: InChI=1S/C23H33N3O3/c1-15(2)24-22(28)19-13-25(11-16-6-4-3-5-7-16)14-20(21(19)27)23(29)26-12-17-8-9-18(26)10-17/h13-18H,3-12H2,1-2H3,(H,24,28)
• InChIKey: GCZFGXQQOSOTHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-1-(cyclohexylmethyl)-4-oxo-N-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-1-(cyclohexylmethyl)-N-isopropyl-4-oxopyridine-3-carboxamide
• Synonyms: 5-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-1-(cyclohexylmethyl)-N-isopropyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3771515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.577667
• LogD (pH = 7.4): 2.5776682
• Log P: 2.5776682
• Molar Refractivity: 112.8588 cm^3
• Polarizability: 43.32698 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.46
• LOG S: -5.59
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 4