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

• ChemBase ID: 209564
• Molecular Formular: C18H25BrN2O2
• Molecular Mass: 381.3073
• Monoisotopic Mass: 380.10994005
• SMILES: [C@]12(C([C@]3(CN(C(N(C2)C3)c2c(ccc(c2)Br)OCC)C1)C)O)C
• Canonical SMILES: CCOc1ccc(cc1C1N2C[C@]3(CN1C[C@@](C2)(C3O)C)C)Br
• InChI: InChI=1S/C18H25BrN2O2/c1-4-23-14-6-5-12(19)7-13(14)15-20-8-17(2)9-21(15)11-18(3,10-20)16(17)22/h5-7,15-16,22H,4,8-11H2,1-3H3/t15?,16?,17-,18+
• InChIKey: MSSLMLZHXQVNIH-OWCVQMPJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265474
• PubChem CID: 1786980

CALCULATED PROPERTIES

• Acid pKa: 14.169678
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9442563
• LogD (pH = 7.4): 2.963821
• Log P: 2.9640763
• Molar Refractivity: 94.4617 cm^3
• Polarizability: 37.31059 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds