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

• ChemBase ID: 210433
• Molecular Formular: C21H32N2O2
• Molecular Mass: 344.49098
• Monoisotopic Mass: 344.24637827
• SMILES: [C@]12(C([C@@]3(CN(C2)C(N(C3)C1)c1ccc(cc1)OC)C(C)C)O)C(C)C
• Canonical SMILES: COc1ccc(cc1)C1N2C[C@@]3(CN1C[C@](C2)(C3O)C(C)C)C(C)C
• InChI: InChI=1S/C21H32N2O2/c1-14(2)20-10-22-12-21(15(3)4,19(20)24)13-23(11-20)18(22)16-6-8-17(25-5)9-7-16/h6-9,14-15,18-19,24H,10-13H2,1-5H3/t18?,19?,20-,21+
• InChIKey: XTVYRHDOXIWBHD-ZAYGCWILSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266343
• PubChem CID: 1792144

CALCULATED PROPERTIES

• Acid pKa: 14.137602
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2801385
• LogD (pH = 7.4): 3.2525985
• Log P: 3.301691
• Molar Refractivity: 100.3895 cm^3
• Polarizability: 40.117157 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