4-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-6-hydroxy-7-methyl-2H-chromen-2-one

• ChemBase ID: 205618
• Molecular Formular: C18H21NO5
• Molecular Mass: 331.36304
• Monoisotopic Mass: 331.14197278
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)C)CN1CCC2(CC1)OCCO2
• Canonical SMILES: O=c1cc(CN2CCC3(CC2)OCCO3)c2c(o1)cc(c(c2)O)C
• InChI: InChI=1S/C18H21NO5/c1-12-8-16-14(10-15(12)20)13(9-17(21)24-16)11-19-4-2-18(3-5-19)22-6-7-23-18/h8-10,20H,2-7,11H2,1H3
• InChIKey: QSKBMXSBCJZJLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-6-hydroxy-7-methyl-2H-chromen-2-one
• IUPAC Traditional name: 4-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-6-hydroxy-7-methylchromen-2-one

Database IDs

• PubChem SID: 164261528
• PubChem CID: 1774358

CALCULATED PROPERTIES

• Acid pKa: 9.714707
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.32571173
• LogD (pH = 7.4): 1.9875765
• Log P: 2.384376
• Molar Refractivity: 88.252 cm^3
• Polarizability: 34.281094 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds