8-{[3-(5-methylfuran-2-yl)phenyl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase ID: 385080
• Molecular Formular: C19H21NO4
• Molecular Mass: 327.37434
• Monoisotopic Mass: 327.14705816
• SMILES: c1(oc(cc1)C)c1cc(CN2CCC3(OC(=O)OC3)CC2)ccc1
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)Cc1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C19H21NO4/c1-14-5-6-17(23-14)16-4-2-3-15(11-16)12-20-9-7-19(8-10-20)13-22-18(21)24-19/h2-6,11H,7-10,12-13H2,1H3
• InChIKey: NVVQMXBKPQQMPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[3-(5-methylfuran-2-yl)phenyl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-{[3-(5-methylfuran-2-yl)phenyl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• Synonyms: 8-[3-(5-methyl-2-furyl)benzyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.01
• LOG S: -3.15
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0

JChem

• Molar Refractivity: 89.6975 cm^3
• Polarizability: 36.159336 Å^3
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.11117401
• LogD (pH = 7.4): 1.8688889
• Log P: 2.952396