2-benzyl-7-bromo-6-[(4-methylphenyl)sulfanyl]-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 84589
• Molecular Formular: C20H22BrNS
• Molecular Mass: 388.36438
• Monoisotopic Mass: 387.06563271
• SMILES: N1(C2C(Sc3ccc(cc3)C)CC(C1)C2Br)Cc1ccccc1
• Canonical SMILES: BrC1C2CN(C1C(C2)Sc1ccc(cc1)C)Cc1ccccc1
• InChI: InChI=1S/C20H22BrNS/c1-14-7-9-17(10-8-14)23-18-11-16-13-22(20(18)19(16)21)12-15-5-3-2-4-6-15/h2-10,16,18-20H,11-13H2,1H3
• InChIKey: ZZYZSNODVVFFFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00831665
• PubChem SID: 162071705
• PubChem CID: 2782254

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9971116
• LogD (pH = 7.4): 4.7645855
• Log P: 5.496004
• Molar Refractivity: 103.5838 cm^3
• Polarizability: 40.242336 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false