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

• ChemBase ID: 205526
• Molecular Formular: C19H23NO4
• Molecular Mass: 329.39022
• Monoisotopic Mass: 329.16270822
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)CC)CN1CCC2(CC1)OCCO2
• Canonical SMILES: CCc1ccc2c(c1)c(CN1CCC3(CC1)OCCO3)cc(=O)o2
• InChI: InChI=1S/C19H23NO4/c1-2-14-3-4-17-16(11-14)15(12-18(21)24-17)13-20-7-5-19(6-8-20)22-9-10-23-19/h3-4,11-12H,2,5-10,13H2,1H3
• InChIKey: YHLCCQHFWTVUQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261436
• PubChem CID: 3747784

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8648814
• LogD (pH = 7.4): 2.5934405
• Log P: 3.13251
• Molar Refractivity: 90.8721 cm^3
• Polarizability: 35.491642 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds