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

• ChemBase ID: 226876
• Molecular Formular: C22H29NO3
• Molecular Mass: 355.47056
• Monoisotopic Mass: 355.21474379
• SMILES: c12c(CN3C4CC(C3)(CC(C4)(C)C)C)c(ccc2c(c(c(=O)o1)C)C)O
• Canonical SMILES: Oc1ccc2c(c1CN1CC3(CC1CC(C3)(C)C)C)oc(=O)c(c2C)C
• InChI: InChI=1S/C22H29NO3/c1-13-14(2)20(25)26-19-16(13)6-7-18(24)17(19)10-23-12-22(5)9-15(23)8-21(3,4)11-22/h6-7,15,24H,8-12H2,1-5H3
• InChIKey: DOMFEXXCUQKJJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282786
• PubChem CID: 71754024

CALCULATED PROPERTIES

• Acid pKa: 6.603799
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8535693
• LogD (pH = 7.4): 2.8865082
• Log P: 2.932163
• Molar Refractivity: 103.2863 cm^3
• Polarizability: 40.3072 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds