(5s,7s)-2-(4-ethylphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol

• ChemBase ID: 197053
• Molecular Formular: C18H26N2O
• Molecular Mass: 286.41184
• Monoisotopic Mass: 286.20451346
• SMILES: [C@@]12(C([C@]3(CN(C(N(C1)C3)c1ccc(cc1)CC)C2)C)O)C
• Canonical SMILES: CCc1ccc(cc1)C1N2C[C@]3(CN1C[C@@](C2)(C3O)C)C
• InChI: InChI=1S/C18H26N2O/c1-4-13-5-7-14(8-6-13)15-19-9-17(2)10-20(15)12-18(3,11-19)16(17)21/h5-8,15-16,21H,4,9-12H2,1-3H3/t15?,16?,17-,18+
• InChIKey: MDSIDYZTXCOIDS-OWCVQMPJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-(4-ethylphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol
• IUPAC Traditional name: (1s,5S,7R)-2-(4-ethylphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol

Database IDs

• PubChem SID: 164252963
• PubChem CID: 907449

CALCULATED PROPERTIES

• Acid pKa: 14.169678
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2311227
• LogD (pH = 7.4): 2.9313552
• Log P: 2.954177
• Molar Refractivity: 85.2693 cm^3
• Polarizability: 33.847904 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds