(5s,7s)-2-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-7-phenyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol

• ChemBase ID: 222587
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: [C@]12(C([C@@]3(CN(C(N(C1)C3)C(CO)(C)C)C2)C)O)c1ccccc1
• Canonical SMILES: OCC(C1N2C[C@]3(CN1C[C@@](C2)(C3O)c1ccccc1)C)(C)C
• InChI: InChI=1S/C19H28N2O2/c1-17(2,13-22)16-20-9-18(3)10-21(16)12-19(11-20,15(18)23)14-7-5-4-6-8-14/h4-8,15-16,22-23H,9-13H2,1-3H3/t15?,16?,18-,19+
• InChIKey: XJQMIFWZLDUIFH-JVPGXQPFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278497
• PubChem CID: 42649042

CALCULATED PROPERTIES

• Acid pKa: 14.021122
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.98352194
• LogD (pH = 7.4): 1.7215759
• Log P: 1.7470506
• Molar Refractivity: 91.0265 cm^3
• Polarizability: 36.295578 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds