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

• ChemBase ID: 84585
• Molecular Formular: C19H19BrClNS
• Molecular Mass: 408.78286
• Monoisotopic Mass: 407.01101029
• SMILES: N1(C2C(Sc3ccc(cc3)Cl)CC(C1)C2Br)Cc1ccccc1
• Canonical SMILES: BrC1C2CN(C1C(C2)Sc1ccc(cc1)Cl)Cc1ccccc1
• InChI: InChI=1S/C19H19BrClNS/c20-18-14-10-17(23-16-8-6-15(21)7-9-16)19(18)22(12-14)11-13-4-2-1-3-5-13/h1-9,14,17-19H,10-12H2
• InChIKey: RUXRATSOLYSMAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00277858
• PubChem SID: 162071701
• PubChem CID: 2782250

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1946843
• LogD (pH = 7.4): 4.948387
• Log P: 5.5866275
• Molar Refractivity: 103.3474 cm^3
• Polarizability: 40.372864 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false