2-{1'-acetyl-4-oxo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-7-yloxy}-N-(2H-1,3-benzodioxol-5-yl)acetamide

• ChemBase ID: 220641
• Molecular Formular: C24H24N2O7
• Molecular Mass: 452.45656
• Monoisotopic Mass: 452.15835112
• SMILES: c12c(C(=O)CC3(O1)CCN(C(=O)C)CC3)ccc(c2)OCC(=O)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)COc1ccc2c(c1)OC1(CC2=O)CCN(CC1)C(=O)C
• InChI: InChI=1S/C24H24N2O7/c1-15(27)26-8-6-24(7-9-26)12-19(28)18-4-3-17(11-21(18)33-24)30-13-23(29)25-16-2-5-20-22(10-16)32-14-31-20/h2-5,10-11H,6-9,12-14H2,1H3,(H,25,29)
• InChIKey: MNAZPGAUENJHEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1'-acetyl-4-oxo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-7-yloxy}-N-(2H-1,3-benzodioxol-5-yl)acetamide
• IUPAC Traditional name: 2-{1'-acetyl-4-oxo-3H-spiro[1-benzopyran-2,4'-piperidine]-7-yloxy}-N-(2H-1,3-benzodioxol-5-yl)acetamide

Database IDs

• PubChem SID: 164276551
• PubChem CID: 42506651

CALCULATED PROPERTIES

• Acid pKa: 12.577775
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.86687964
• LogD (pH = 7.4): 0.86687756
• Log P: 0.8668804
• Molar Refractivity: 117.2682 cm^3
• Polarizability: 45.08331 Å^3
• Polar Surface Area: 103.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds