7-hydroxy-4-phenyl-8-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-2H-chromen-2-one

• ChemBase ID: 227437
• Molecular Formular: C26H29NO3
• Molecular Mass: 403.51336
• Monoisotopic Mass: 403.21474379
• SMILES: c12c(CN3C4CC(C3)(CC(C4)(C)C)C)c(ccc1c(cc(=O)o2)c1ccccc1)O
• Canonical SMILES: O=c1oc2c(CN3CC4(CC3CC(C4)(C)C)C)c(O)ccc2c(c1)c1ccccc1
• InChI: InChI=1S/C26H29NO3/c1-25(2)12-18-13-26(3,15-25)16-27(18)14-21-22(28)10-9-19-20(11-23(29)30-24(19)21)17-7-5-4-6-8-17/h4-11,18,28H,12-16H2,1-3H3
• InChIKey: JMBKSMPFEYYJKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-phenyl-8-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-4-phenyl-8-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)chromen-2-one

Database IDs

• PubChem SID: 164283347
• PubChem CID: 71754566

CALCULATED PROPERTIES

• Acid pKa: 6.542824
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6465764
• LogD (pH = 7.4): 3.6363804
• Log P: 3.676335
• Molar Refractivity: 128.1999 cm^3
• Polarizability: 46.221222 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds