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

• ChemBase ID: 213710
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: [C@]12(C([C@@]3(CN(C(N(C3)C1)c1cc(c(cc1)O)O)C2)C(C)C)O)C(C)C
• Canonical SMILES: CC([C@]12CN3C[C@@](C2O)(CN(C1)C3c1ccc(c(c1)O)O)C(C)C)C
• InChI: InChI=1S/C20H30N2O3/c1-12(2)19-8-21-10-20(13(3)4,18(19)25)11-22(9-19)17(21)14-5-6-15(23)16(24)7-14/h5-7,12-13,17-18,23-25H,8-11H2,1-4H3/t17?,18?,19-,20+
• InChIKey: IUYOBBCPRWNXCF-KHSMEXAKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269620
• PubChem CID: 4868802

CALCULATED PROPERTIES

• Acid pKa: 9.206132
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.3122256
• LogD (pH = 7.4): 2.8322
• Log P: 2.8522317
• Molar Refractivity: 97.8881 cm^3
• Polarizability: 38.798985 Å^3
• Polar Surface Area: 67.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds