4-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-7-methyl-2H-chromen-2-one

• ChemBase ID: 205708
• Molecular Formular: C18H21NO4
• Molecular Mass: 315.36364
• Monoisotopic Mass: 315.14705816
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)C)CN1CCC2(CC1)OCCO2
• Canonical SMILES: Cc1ccc2c(c1)oc(=O)cc2CN1CCC2(CC1)OCCO2
• InChI: InChI=1S/C18H21NO4/c1-13-2-3-15-14(11-17(20)23-16(15)10-13)12-19-6-4-18(5-7-19)21-8-9-22-18/h2-3,10-11H,4-9,12H2,1H3
• InChIKey: XKWBPKZMTUZHCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-7-methyl-2H-chromen-2-one
• IUPAC Traditional name: 4-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-7-methylchromen-2-one

Database IDs

• PubChem SID: 164261618
• PubChem CID: 1774613

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.36445895
• LogD (pH = 7.4): 2.1055264
• Log P: 2.6879413
• Molar Refractivity: 86.2711 cm^3
• Polarizability: 33.653934 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds