2-methoxy-4-[(5r,7r)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl]phenol

• ChemBase ID: 197072
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: N12C(N3C[C@@](C1)(C[C@](C3)(C2)C)C)c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)C1N2C[C@@]3(CN1C[C@](C2)(C3)C)C
• InChI: InChI=1S/C17H24N2O2/c1-16-7-17(2)10-18(8-16)15(19(9-16)11-17)12-4-5-13(20)14(6-12)21-3/h4-6,15,20H,7-11H2,1-3H3/t15?,16-,17+
• InChIKey: LATQZYGIAROYHX-ALOPSCKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-[(5r,7r)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]phenol
• IUPAC Traditional name: 2-methoxy-4-[(1r,5R,7S)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]phenol

Database IDs

• PubChem SID: 164252982
• PubChem CID: 646070

CALCULATED PROPERTIES

• Acid pKa: 9.907025
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1209605
• LogD (pH = 7.4): 2.5972722
• Log P: 2.609854
• Molar Refractivity: 82.7097 cm^3
• Polarizability: 32.72796 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds