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

• ChemBase ID: 217786
• Molecular Formular: C22H27NO4
• Molecular Mass: 369.45408
• Monoisotopic Mass: 369.19400835
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C22H27NO4/c1-13-16-6-5-15(24)7-18(16)27-20(26)17(13)8-19(25)23-12-22(4)10-14(23)9-21(2,3)11-22/h5-7,14,24H,8-12H2,1-4H3
• InChIKey: CPKJLZZWQIYGFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273696
• PubChem CID: 16407781

CALCULATED PROPERTIES

• Acid pKa: 7.7667975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1483557
• LogD (pH = 7.4): 2.9966068
• Log P: 3.1506846
• Molar Refractivity: 102.6256 cm^3
• Polarizability: 39.996185 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds