(5r,7r)-2-(5-bromo-2-methoxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decane

• ChemBase ID: 209374
• Molecular Formular: C17H23BrN2O
• Molecular Mass: 351.28132
• Monoisotopic Mass: 350.09937537
• SMILES: C1(c2c(ccc(c2)Br)OC)N2C[C@]3(CN1C[C@@](C2)(C3)C)C
• Canonical SMILES: COc1ccc(cc1C1N2C[C@]3(CN1C[C@@](C2)(C3)C)C)Br
• InChI: InChI=1S/C17H23BrN2O/c1-16-7-17(2)10-19(8-16)15(20(9-16)11-17)13-6-12(18)4-5-14(13)21-3/h4-6,15H,7-11H2,1-3H3/t15?,16-,17+
• InChIKey: VQMIVECLZXAWBG-ALOPSCKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5r,7r)-2-(5-bromo-2-methoxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decane
• IUPAC Traditional name: (1r,5R,7S)-2-(5-bromo-2-methoxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decane

Database IDs

• PubChem SID: 164265284
• PubChem CID: 1786416

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6250324
• LogD (pH = 7.4): 3.6814036
• Log P: 3.6821718
• Molar Refractivity: 88.3516 cm^3
• Polarizability: 34.81995 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds