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

• ChemBase ID: 201163
• Molecular Formular: C28H31NO5
• Molecular Mass: 461.54944
• Monoisotopic Mass: 461.2202231
• SMILES: c1(c(=O)c2c(c(CN3C4CC(C3)(CC(C4)(C)C)C)c(cc2)O)oc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: Oc1ccc2c(c1CN1CC3(CC1CC(C3)(C)C)C)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H31NO5/c1-27(2)11-18-12-28(3,15-27)16-29(18)13-20-22(30)6-5-19-25(31)21(14-34-26(19)20)17-4-7-23-24(10-17)33-9-8-32-23/h4-7,10,14,18,30H,8-9,11-13,15-16H2,1-3H3
• InChIKey: WIMLOHBGWSTMRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257073
• PubChem CID: 5923371

CALCULATED PROPERTIES

• Acid pKa: 5.3147902
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.146254
• LogD (pH = 7.4): 3.3546152
• Log P: 3.352014
• Molar Refractivity: 129.7962 cm^3
• Polarizability: 50.50019 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds