(5s,7s)-2-(5-bromo-2-methoxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol

• ChemBase ID: 209734
• Molecular Formular: C17H23BrN2O2
• Molecular Mass: 367.28072
• Monoisotopic Mass: 366.09428999
• SMILES: [C@]12(C([C@]3(CN(C(N(C2)C3)c2c(ccc(c2)Br)OC)C1)C)O)C
• Canonical SMILES: COc1ccc(cc1C1N2C[C@]3(CN1C[C@@](C2)(C3O)C)C)Br
• InChI: InChI=1S/C17H23BrN2O2/c1-16-7-19-9-17(2,15(16)21)10-20(8-16)14(19)12-6-11(18)4-5-13(12)22-3/h4-6,14-15,21H,7-10H2,1-3H3/t14?,15?,16-,17+
• InChIKey: RSKMYVCCEFEPDP-UCUFBTAOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-(5-bromo-2-methoxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol
• IUPAC Traditional name: (1r,5S,7R)-2-(5-bromo-2-methoxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol

Database IDs

• PubChem SID: 164265644
• PubChem CID: 1787448

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 14.169678
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5859783
• LogD (pH = 7.4): 2.6069934
• Log P: 2.6072683
• Molar Refractivity: 89.7131 cm^3
• Polarizability: 35.481655 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds