(5s,7s)-2-(4-hydroxy-3-methoxyphenyl)-5,7-bis(propan-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol

• ChemBase ID: 209638
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: [C@]12(C([C@@]3(CN(C(N(C3)C1)c1cc(c(cc1)O)OC)C2)C(C)C)O)C(C)C
• Canonical SMILES: COc1cc(ccc1O)C1N2C[C@@]3(CN1C[C@](C2)(C3O)C(C)C)C(C)C
• InChI: InChI=1S/C21H32N2O3/c1-13(2)20-9-22-11-21(14(3)4,19(20)25)12-23(10-20)18(22)15-6-7-16(24)17(8-15)26-5/h6-8,13-14,18-19,24-25H,9-12H2,1-5H3/t18?,19?,20-,21+
• InChIKey: OUSPBDBSRHUKIA-ZAYGCWILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-(4-hydroxy-3-methoxyphenyl)-5,7-bis(propan-2-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol
• IUPAC Traditional name: (1r,5S,7R)-2-(4-hydroxy-3-methoxyphenyl)-5,7-diisopropyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol

Database IDs

• PubChem SID: 164265548
• PubChem CID: 1787161

CALCULATED PROPERTIES

• Acid pKa: 9.907041
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2838702
• LogD (pH = 7.4): 2.9745173
• Log P: 2.9981258
• Molar Refractivity: 102.3704 cm^3
• Polarizability: 40.7128 Å^3
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds