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

• ChemBase ID: 205386
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: c1(c2c(oc(=O)c1)cc1c(c2)CCC1)CN1CCC2(CC1)OCCO2
• Canonical SMILES: O=c1cc(CN2CCC3(CC2)OCCO3)c2c(o1)cc1c(c2)CCC1
• InChI: InChI=1S/C20H23NO4/c22-19-12-16(13-21-6-4-20(5-7-21)23-8-9-24-20)17-10-14-2-1-3-15(14)11-18(17)25-19/h10-12H,1-9,13H2
• InChIKey: FDABYOSXVKQTMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261296
• PubChem CID: 1772944

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.89452124
• LogD (pH = 7.4): 2.6277995
• Log P: 3.1822054
• Molar Refractivity: 94.1111 cm^3
• Polarizability: 36.528564 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