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

• ChemBase ID: 209440
• Molecular Formular: C21H32N2O2
• Molecular Mass: 344.49098
• Monoisotopic Mass: 344.24637827
• SMILES: [C@]12(C([C@@]3(CN(C(N(C3)C1)c1ccc(OC(C)C)cc1)C2)CC)O)CC
• Canonical SMILES: CC[C@]12CN3C[C@@](C2O)(CN(C1)C3c1ccc(cc1)OC(C)C)CC
• InChI: InChI=1S/C21H32N2O2/c1-5-20-11-22-13-21(6-2,19(20)24)14-23(12-20)18(22)16-7-9-17(10-8-16)25-15(3)4/h7-10,15,18-19,24H,5-6,11-14H2,1-4H3/t18?,19?,20-,21+
• InChIKey: LXRSOJVKHZMPOQ-ZAYGCWILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-5,7-diethyl-2-[4-(propan-2-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-isopropoxyphenyl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol

Database IDs

• PubChem SID: 164265350
• PubChem CID: 1786613

CALCULATED PROPERTIES

• Acid pKa: 14.153653
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8082035
• LogD (pH = 7.4): 3.480065
• Log P: 3.501036
• Molar Refractivity: 100.4597 cm^3
• Polarizability: 40.11683 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds