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

• ChemBase ID: 210707
• Molecular Formular: C23H28N2O2
• Molecular Mass: 364.48062
• Monoisotopic Mass: 364.21507815
• SMILES: [C@]12(C([C@@]3(CN(C(N(C3)C1)c1ccc(OCc3ccccc3)cc1)C2)C)O)C
• Canonical SMILES: OC1[C@]2(C)CN3C[C@@]1(C)CN(C2)C3c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C23H28N2O2/c1-22-13-24-15-23(2,21(22)26)16-25(14-22)20(24)18-8-10-19(11-9-18)27-12-17-6-4-3-5-7-17/h3-11,20-21,26H,12-16H2,1-2H3/t20?,21?,22-,23+
• InChIKey: MIYFKTIZYGXYTE-MYNGYRLFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266617
• PubChem CID: 1793800

CALCULATED PROPERTIES

• Acid pKa: 14.169678
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.12973
• LogD (pH = 7.4): 3.5537286
• Log P: 3.5629888
• Molar Refractivity: 106.7029 cm^3
• Polarizability: 42.351208 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds