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

• ChemBase ID: 395721
• Molecular Formular: C15H16ClN3O
• Molecular Mass: 289.76004
• Monoisotopic Mass: 289.09818983
• SMILES: n1c(noc1CN1[C@@H]2C[C@@H](C1)CC2)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C15H16ClN3O/c16-12-3-1-2-11(7-12)15-17-14(20-18-15)9-19-8-10-4-5-13(19)6-10/h1-3,7,10,13H,4-6,8-9H2/t10-,13-/m0/s1
• InChIKey: OLQDJFCKWGGLDW-GWCFXTLKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2328118
• LogD (pH = 7.4): 2.9852672
• Log P: 3.580535
• Molar Refractivity: 89.3119 cm^3
• Polarizability: 30.541677 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.09
• LOG S: -2.94
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3