6-{3-[(2-chlorophenyl)methyl]-1,2-oxazole-5-carbonyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase ID: 351350
• Molecular Formular: C21H25ClN2O2
• Molecular Mass: 372.8884
• Monoisotopic Mass: 372.16045573
• SMILES: c1(C(=O)N2C3CC(C2)(CC(C3)(C)C)C)cc(no1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C(N1CC2(CC1CC(C2)(C)C)C)c1onc(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H25ClN2O2/c1-20(2)10-16-11-21(3,12-20)13-24(16)19(25)18-9-15(23-26-18)8-14-6-4-5-7-17(14)22/h4-7,9,16H,8,10-13H2,1-3H3
• InChIKey: BEXHAOUSAVCKRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[(2-chlorophenyl)methyl]-1,2-oxazole-5-carbonyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• IUPAC Traditional name: 6-{3-[(2-chlorophenyl)methyl]-1,2-oxazole-5-carbonyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• Synonyms: 6-{[3-(2-chlorobenzyl)-5-isoxazolyl]carbonyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.336748
• LogD (pH = 7.4): 4.336748
• Log P: 4.336748
• Molar Refractivity: 102.9425 cm^3
• Polarizability: 39.342434 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.72
• LOG S: -5.69
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3