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

• ChemBase ID: 208795
• 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)OCC)OC)C2)CC)O)CC
• Canonical SMILES: CCOc1ccc(cc1OC)C1N2C[C@@]3(CN1C[C@](C2)(C3O)CC)CC
• InChI: InChI=1S/C21H32N2O3/c1-5-20-11-22-13-21(6-2,19(20)24)14-23(12-20)18(22)15-8-9-16(26-7-3)17(10-15)25-4/h8-10,18-19,24H,5-7,11-14H2,1-4H3/t18?,19?,20-,21+
• InChIKey: GNFCTJJWQDWUHW-ZAYGCWILSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264705
• PubChem CID: 1785314

CALCULATED PROPERTIES

• Acid pKa: 14.153653
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5147767
• LogD (pH = 7.4): 2.918224
• Log P: 2.9267895
• Molar Refractivity: 102.5041 cm^3
• Polarizability: 40.78475 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds