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

• ChemBase ID: 210308
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: [C@]12(C([C@@]3(CN(C(N(C3)C1)c1cc(c(cc1)OC)OC)C2)CC)O)CC
• Canonical SMILES: CC[C@]12CN3C[C@@](C2O)(CN(C1)C3c1ccc(c(c1)OC)OC)CC
• InChI: InChI=1S/C20H30N2O3/c1-5-19-10-21-12-20(6-2,18(19)23)13-22(11-19)17(21)14-7-8-15(24-3)16(9-14)25-4/h7-9,17-18,23H,5-6,10-13H2,1-4H3/t17?,18?,19-,20+
• InChIKey: FEVLWTQJWLBFMP-KHSMEXAKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266218
• PubChem CID: 1791146

CALCULATED PROPERTIES

• Acid pKa: 14.153653
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.156562
• LogD (pH = 7.4): 2.561371
• Log P: 2.5699816
• Molar Refractivity: 97.7555 cm^3
• Polarizability: 38.942806 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