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

• ChemBase ID: 209327
• 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)O)OC)C2)CCC)O)CCC
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2O)(CN(C1)C3c1ccc(c(c1)OC)O)CCC
• InChI: InChI=1S/C21H32N2O3/c1-4-8-20-11-22-13-21(9-5-2,19(20)25)14-23(12-20)18(22)15-6-7-16(24)17(10-15)26-3/h6-7,10,18-19,24-25H,4-5,8-9,11-14H2,1-3H3/t18?,19?,20-,21+
• InChIKey: JHRGPZVRPMZDAU-ZAYGCWILSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265237
• PubChem CID: 1786225

CALCULATED PROPERTIES

• Acid pKa: 9.907001
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.82169
• LogD (pH = 7.4): 3.3005443
• Log P: 3.313225
• Molar Refractivity: 102.4752 cm^3
• Polarizability: 40.7128 Å^3
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds