6-{2-azabicyclo[2.2.1]heptan-2-ylmethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 739907
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: c1(c(=O)[nH]c(cc1)CN1C2CC(C1)CC2)C(=O)N
• Canonical SMILES: NC(=O)c1ccc([nH]c1=O)CN1CC2CC1CC2
• InChI: InChI=1S/C13H17N3O2/c14-12(17)11-4-2-9(15-13(11)18)7-16-6-8-1-3-10(16)5-8/h2,4,8,10H,1,3,5-7H2,(H2,14,17)(H,15,18)
• InChIKey: NMJUWQNZZUPPGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-azabicyclo[2.2.1]heptan-2-ylmethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-{2-azabicyclo[2.2.1]heptan-2-ylmethyl}-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 6-(2-azabicyclo[2.2.1]hept-2-ylmethyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.182717
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3020384
• LogD (pH = 7.4): -1.5355399
• Log P: -0.65728205
• Molar Refractivity: 69.5836 cm^3
• Polarizability: 25.963377 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.75
• LOG S: -1.51
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 3