2-benzyl-7-bromo-6-[(4-chloro-2,5-dimethylphenyl)sulfanyl]-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 84586
• Molecular Formular: C21H23BrClNS
• Molecular Mass: 436.83602
• Monoisotopic Mass: 435.04231042
• SMILES: N1(C2C(Sc3cc(c(cc3C)Cl)C)CC(C1)C2Br)Cc1ccccc1
• Canonical SMILES: BrC1C2CN(C1C(C2)Sc1cc(C)c(cc1C)Cl)Cc1ccccc1
• InChI: InChI=1S/C21H23BrClNS/c1-13-9-18(14(2)8-17(13)23)25-19-10-16-12-24(21(19)20(16)22)11-15-6-4-3-5-7-15/h3-9,16,19-21H,10-12H2,1-2H3
• InChIKey: UQFWYIQBXGFENR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-7-bromo-6-[(4-chloro-2,5-dimethylphenyl)sulfanyl]-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: 2-benzyl-7-bromo-6-[(4-chloro-2,5-dimethylphenyl)sulfanyl]-2-azabicyclo[2.2.1]heptane
• Synonyms: 2-benzyl-7-bromo-6-[(4-chloro-2,5-dimethylphenyl)thio]-2-azabicyclo[2.2.1]heptane

Database IDs

• MDL Number: MFCD00831662
• PubChem SID: 162071702
• PubChem CID: 2782251

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.210458
• LogD (pH = 7.4): 5.965925
• Log P: 6.61347
• Molar Refractivity: 113.4298 cm^3
• Polarizability: 43.892406 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false