(1S,4S)-2-{5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 338917
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: n1c(onc1CC(C)C)c1cnc(N2[C@@H]3C[C@@H](C2)CC3)cc1
• Canonical SMILES: CC(Cc1noc(n1)c1ccc(nc1)N1C[C@@H]2C[C@@H]1CC2)C
• InChI: InChI=1S/C17H22N4O/c1-11(2)7-15-19-17(22-20-15)13-4-6-16(18-9-13)21-10-12-3-5-14(21)8-12/h4,6,9,11-12,14H,3,5,7-8,10H2,1-2H3/t12-,14-/m0/s1
• InChIKey: ZHCSYKSHUFLZIX-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-{5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4S)-2-{5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-2-azabicyclo[2.2.1]heptane
• Synonyms: (1S*,4S*)-2-[5-(3-isobutyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0198574
• LogD (pH = 7.4): 4.097052
• Log P: 4.0981355
• Molar Refractivity: 97.314 cm^3
• Polarizability: 32.83407 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.63
• LOG S: -4.47
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3