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

• ChemBase ID: 723763
• Molecular Formular: C20H20N4O
• Molecular Mass: 332.399
• Monoisotopic Mass: 332.16371128
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(N2[C@@H]3C[C@@H](C2)CC3)cc1
• Canonical SMILES: c1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C20H20N4O/c1-2-4-14(5-3-1)11-18-22-20(25-23-18)16-7-9-19(21-12-16)24-13-15-6-8-17(24)10-15/h1-5,7,9,12,15,17H,6,8,10-11,13H2/t15-,17-/m0/s1
• InChIKey: CYOWYZUEQZDXES-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-[5-(3-benzyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4S)-2-[5-(3-benzyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-2-azabicyclo[2.2.1]heptane
• Synonyms: (1S*,4S*)-2-[5-(3-benzyl-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): 4.4488783
• LogD (pH = 7.4): 4.5260305
• Log P: 4.527113
• Molar Refractivity: 108.2594 cm^3
• Polarizability: 36.90274 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: 3.74
• LOG S: -4.82
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4