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

• ChemBase ID: 207952
• 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)CCC)O)CCC
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2O)(CN(C1)C3c1ccc(c(c1)OC)OC)CCC
• InChI: InChI=1S/C22H34N2O3/c1-5-9-21-12-23-14-22(10-6-2,20(21)25)15-24(13-21)19(23)16-7-8-17(26-3)18(11-16)27-4/h7-8,11,19-20,25H,5-6,9-10,12-15H2,1-4H3/t19?,20?,21-,22+
• InChIKey: OJGIJKJJQLJWNO-JQBYJRRVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263862
• PubChem CID: 1781950

CALCULATED PROPERTIES

• Acid pKa: 14.15273
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9752355
• LogD (pH = 7.4): 3.4480703
• Log P: 3.459119
• Molar Refractivity: 106.9575 cm^3
• Polarizability: 42.627396 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds