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

• ChemBase ID: 209966
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: [C@]12(C([C@]3(CN(C(N(C2)C3)c2c(cc(cc2)O)O)C1)CCC)O)CCC
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2O)(CN(C1)C3c1ccc(cc1O)O)CCC
• InChI: InChI=1S/C20H30N2O3/c1-3-7-19-10-21-12-20(8-4-2,18(19)25)13-22(11-19)17(21)15-6-5-14(23)9-16(15)24/h5-6,9,17-18,23-25H,3-4,7-8,10-13H2,1-2H3/t17?,18?,19-,20+
• InChIKey: RETGGOHTMLTFBH-KHSMEXAKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265876
• PubChem CID: 1788860

CALCULATED PROPERTIES

• Acid pKa: 8.114256
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.0068607
• LogD (pH = 7.4): 3.002455
• Log P: 2.9656568
• Molar Refractivity: 97.9929 cm^3
• Polarizability: 38.79783 Å^3
• Polar Surface Area: 67.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds