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

• ChemBase ID: 213863
• Molecular Formular: C22H34N2O3
• Molecular Mass: 374.51696
• Monoisotopic Mass: 374.25694296
• SMILES: [C@]12(C([C@@]3(CN(C(N(C3)C1)c1cc(c(cc1)OC)OC)C2)C(C)C)O)C(C)C
• Canonical SMILES: COc1cc(ccc1OC)C1N2C[C@@]3(CN1C[C@](C2)(C3O)C(C)C)C(C)C
• InChI: InChI=1S/C22H34N2O3/c1-14(2)21-10-23-12-22(15(3)4,20(21)25)13-24(11-21)19(23)16-7-8-17(26-5)18(9-16)27-6/h7-9,14-15,19-20,25H,10-13H2,1-6H3/t19?,20?,21-,22+
• InChIKey: VVTPGNLNSUAJGK-JQBYJRRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-5,7-diisopropyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol

Database IDs

• PubChem SID: 164269773
• PubChem CID: 4869045

CALCULATED PROPERTIES

• Acid pKa: 14.137602
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4390388
• LogD (pH = 7.4): 3.1223264
• Log P: 3.1440198
• Molar Refractivity: 106.8527 cm^3
• Polarizability: 42.627396 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds