(5s,7s)-5,7-diethyl-2-[4-(prop-2-en-1-yloxy)phenyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol

• ChemBase ID: 208323
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: [C@]12(C([C@@]3(CN(C(N(C3)C1)c1ccc(cc1)OCC=C)C2)CC)O)CC
• Canonical SMILES: CC[C@]12CN3C[C@@](C2O)(CN(C1)C3c1ccc(cc1)OCC=C)CC
• InChI: InChI=1S/C21H30N2O2/c1-4-11-25-17-9-7-16(8-10-17)18-22-12-20(5-2)13-23(18)15-21(6-3,14-22)19(20)24/h4,7-10,18-19,24H,1,5-6,11-15H2,2-3H3/t18?,19?,20-,21+
• InChIKey: IVCWWNCTSGKIFV-ZAYGCWILSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264233
• PubChem CID: 1783485

CALCULATED PROPERTIES

• Acid pKa: 14.153653
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.766905
• LogD (pH = 7.4): 3.4379811
• Log P: 3.4589028
• Molar Refractivity: 100.455 cm^3
• Polarizability: 39.87857 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds