4-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-6-methyl-2H-chromen-2-one

• ChemBase ID: 206438
• Molecular Formular: C18H21NO4
• Molecular Mass: 315.36364
• Monoisotopic Mass: 315.14705816
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)C)CN1CCC2(CC1)OCCO2
• Canonical SMILES: Cc1ccc2c(c1)c(CN1CCC3(CC1)OCCO3)cc(=O)o2
• InChI: InChI=1S/C18H21NO4/c1-13-2-3-16-15(10-13)14(11-17(20)23-16)12-19-6-4-18(5-7-19)21-8-9-22-18/h2-3,10-11H,4-9,12H2,1H3
• InChIKey: QQMKOZGFNFSPHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-6-methyl-2H-chromen-2-one
• IUPAC Traditional name: 4-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-6-methylchromen-2-one

Database IDs

• PubChem SID: 164262348
• PubChem CID: 1775555

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4125631
• LogD (pH = 7.4): 2.142976
• Log P: 2.6879413
• Molar Refractivity: 86.2711 cm^3
• Polarizability: 33.65369 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