2,3-bis(4-methoxyphenyl)-2-azaspiro[3.4]octan-1-one

• ChemBase ID: 196596
• Molecular Formular: C21H23NO3
• Molecular Mass: 337.41222
• Monoisotopic Mass: 337.1677936
• SMILES: C1(=O)C2(C(N1c1ccc(cc1)OC)c1ccc(cc1)OC)CCCC2
• Canonical SMILES: COc1ccc(cc1)N1C(=O)C2(C1c1ccc(cc1)OC)CCCC2
• InChI: InChI=1S/C21H23NO3/c1-24-17-9-5-15(6-10-17)19-21(13-3-4-14-21)20(23)22(19)16-7-11-18(25-2)12-8-16/h5-12,19H,3-4,13-14H2,1-2H3
• InChIKey: KNCCXERJPCMRDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-bis(4-methoxyphenyl)-2-azaspiro[3.4]octan-1-one
• IUPAC Traditional name: 2,3-bis(4-methoxyphenyl)-2-azaspiro[3.4]octan-1-one

Database IDs

• PubChem SID: 164252506
• PubChem CID: 2945930

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.006674
• LogD (pH = 7.4): 4.006674
• Log P: 4.006674
• Molar Refractivity: 95.8617 cm^3
• Polarizability: 37.581062 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds