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

• ChemBase ID: 182343
• Molecular Formular: C16H22N2O
• Molecular Mass: 258.35868
• Monoisotopic Mass: 258.17321333
• SMILES: [C@]12(C([C@@]3(CN(C(N(C1)C3)c1ccccc1)C2)C)O)C
• Canonical SMILES: OC1[C@]2(C)CN3C[C@@]1(C)CN(C2)C3c1ccccc1
• InChI: InChI=1S/C16H22N2O/c1-15-8-17-10-16(2,14(15)19)11-18(9-15)13(17)12-6-4-3-5-7-12/h3-7,13-14,19H,8-11H2,1-2H3/t13?,14?,15-,16+
• InChIKey: WXNUNWXFURQWFF-STONLHKKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238253
• PubChem CID: 757864

CALCULATED PROPERTIES

• Acid pKa: 14.169678
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2096561
• LogD (pH = 7.4): 1.9690683
• Log P: 1.9961869
• Molar Refractivity: 75.6271 cm^3
• Polarizability: 30.23763 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds