1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one

• ChemBase ID: 686931
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: c1(nc(on1)CCCC(=O)N1[C@@H]2C[C@@H](C1)CC2)c1c(C)cccc1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H]1CC2)CCCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C19H23N3O2/c1-13-5-2-3-6-16(13)19-20-17(24-21-19)7-4-8-18(23)22-12-14-9-10-15(22)11-14/h2-3,5-6,14-15H,4,7-12H2,1H3/t14-,15-/m0/s1
• InChIKey: HMZALTMLAATCQO-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
• IUPAC Traditional name: 1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
• Synonyms: (1S*,4S*)-2-{4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl}-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5205264
• LogD (pH = 7.4): 3.5205266
• Log P: 3.5205266
• Molar Refractivity: 103.2292 cm^3
• Polarizability: 35.64338 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.63
• LOG S: -2.97
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5