4-[(5s,7s)-5-ethyl-6-hydroxy-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl]benzene-1,3-diol

• ChemBase ID: 222060
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: [C@@]12(C([C@]3(CN(C(N(C1)C3)c1c(cc(cc1)O)O)C2)CC)O)C
• Canonical SMILES: CC[C@]12CN3C[C@@](C2O)(CN(C1)C3c1ccc(cc1O)O)C
• InChI: InChI=1S/C17H24N2O3/c1-3-17-9-18-7-16(2,15(17)22)8-19(10-17)14(18)12-5-4-11(20)6-13(12)21/h4-6,14-15,20-22H,3,7-10H2,1-2H3/t14?,15?,16-,17+
• InChIKey: NWWNKZNDIIUWIG-UCUFBTAOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5s,7s)-5-ethyl-6-hydroxy-7-methyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]benzene-1,3-diol
• IUPAC Traditional name: 4-[(1S,5S,7R)-5-ethyl-6-hydroxy-7-methyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]benzene-1,3-diol

Database IDs

• PubChem SID: 164277970
• PubChem CID: 42648951

CALCULATED PROPERTIES

• Acid pKa: 8.096731
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.9326568
• LogD (pH = 7.4): 1.7066445
• Log P: 1.8336248
• Molar Refractivity: 84.1899 cm^3
• Polarizability: 33.275616 Å^3
• Polar Surface Area: 67.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds