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

• ChemBase ID: 220509
• Molecular Formular: C20H26N2O5
• Molecular Mass: 374.43084
• Monoisotopic Mass: 374.18417194
• SMILES: c12c(C(=O)CC3(O1)CCN(C(=O)C)CC3)ccc(c2)OCC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)COc1ccc2c(c1)OC1(CC2=O)CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C20H26N2O5/c1-13(2)21-19(25)12-26-15-4-5-16-17(24)11-20(27-18(16)10-15)6-8-22(9-7-20)14(3)23/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,21,25)
• InChIKey: ZOOUHYOVLVWKDS-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-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-{1'-acetyl-4-oxo-3H-spiro[1-benzopyran-2,4'-piperidine]-7-yloxy}-N-isopropylacetamide

Database IDs

• PubChem SID: 164276419
• PubChem CID: 17572310

CALCULATED PROPERTIES

• Acid pKa: 14.178143
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.3924066E-4
• LogD (pH = 7.4): -5.385974E-4
• Log P: -5.3851964E-4
• Molar Refractivity: 99.1103 cm^3
• Polarizability: 38.522266 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds