2-(2-{1'-acetyl-4-oxo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-7-yloxy}acetamido)acetic acid

• ChemBase ID: 222792
• Molecular Formular: C19H22N2O7
• Molecular Mass: 390.38718
• Monoisotopic Mass: 390.14270105
• SMILES: c12c(C(=O)CC3(O1)CCN(C(=O)C)CC3)ccc(c2)OCC(=O)NCC(=O)O
• Canonical SMILES: O=C(COc1ccc2c(c1)OC1(CC2=O)CCN(CC1)C(=O)C)NCC(=O)O
• InChI: InChI=1S/C19H22N2O7/c1-12(22)21-6-4-19(5-7-21)9-15(23)14-3-2-13(8-16(14)28-19)27-11-17(24)20-10-18(25)26/h2-3,8H,4-7,9-11H2,1H3,(H,20,24)(H,25,26)
• InChIKey: FZTOMIMDAFRVTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1'-acetyl-4-oxo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-7-yloxy}acetamido)acetic acid
• IUPAC Traditional name: (2-{1'-acetyl-4-oxo-3H-spiro[1-benzopyran-2,4'-piperidine]-7-yloxy}acetamido)acetic acid

Database IDs

• PubChem SID: 164278702
• PubChem CID: 45490477

CALCULATED PROPERTIES

• Acid pKa: 2.9617383
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.7934818
• LogD (pH = 7.4): -4.774927
• Log P: -1.2959381
• Molar Refractivity: 96.0275 cm^3
• Polarizability: 37.31509 Å^3
• Polar Surface Area: 122.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds