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

• ChemBase ID: 226463
• Molecular Formular: C28H33NO3
• Molecular Mass: 431.56652
• Monoisotopic Mass: 431.24604392
• SMILES: c12c(CN3C4CC(C3)(CC(C4)(C)C)C)c(ccc2c(c(c(=O)o1)Cc1ccccc1)C)O
• Canonical SMILES: Oc1ccc2c(c1CN1CC3(CC1CC(C3)(C)C)C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C28H33NO3/c1-18-21-10-11-24(30)23(15-29-17-28(4)14-20(29)13-27(2,3)16-28)25(21)32-26(31)22(18)12-19-8-6-5-7-9-19/h5-11,20,30H,12-17H2,1-4H3
• InChIKey: HEEJZIZZTPCGPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282373
• PubChem CID: 71753628

CALCULATED PROPERTIES

• Acid pKa: 6.59504
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4397907
• LogD (pH = 7.4): 4.4666004
• Log P: 4.511397
• Molar Refractivity: 127.9823 cm^3
• Polarizability: 49.918602 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds