1-methyl-8-(2,3,4-trimethoxyphenyl)-2,6-diazabicyclo[2.2.2]octane-3,5-dione

• ChemBase ID: 225037
• Molecular Formular: C16H20N2O5
• Molecular Mass: 320.3404
• Monoisotopic Mass: 320.13722175
• SMILES: C12C(=O)NC(NC1=O)(CC2c1c(c(c(cc1)OC)OC)OC)C
• Canonical SMILES: COc1c(ccc(c1OC)OC)C1CC2(C)NC(=O)C1C(=O)N2
• InChI: InChI=1S/C16H20N2O5/c1-16-7-9(11(14(19)17-16)15(20)18-16)8-5-6-10(21-2)13(23-4)12(8)22-3/h5-6,9,11H,7H2,1-4H3,(H,17,19)(H,18,20)
• InChIKey: RLYRNVOTMWPCNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-8-(2,3,4-trimethoxyphenyl)-2,6-diazabicyclo[2.2.2]octane-3,5-dione
• IUPAC Traditional name: 1-methyl-8-(2,3,4-trimethoxyphenyl)-2,6-diazabicyclo[2.2.2]octane-3,5-dione

Database IDs

• PubChem SID: 164280947
• PubChem CID: 51138590

CALCULATED PROPERTIES

• Acid pKa: 10.523636
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.13789171
• LogD (pH = 7.4): 0.13760567
• Log P: 0.13789536
• Molar Refractivity: 81.8035 cm^3
• Polarizability: 31.813353 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds