7-{[3-(benzyloxy)-4-methoxyphenyl]methyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 577174
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: C12(C(=O)NC(=O)C1)CN(Cc1cc(OCc3ccccc3)c(cc1)OC)CC2
• Canonical SMILES: COc1ccc(cc1OCc1ccccc1)CN1CCC2(C1)CC(=O)NC2=O
• InChI: InChI=1S/C22H24N2O4/c1-27-18-8-7-17(11-19(18)28-14-16-5-3-2-4-6-16)13-24-10-9-22(15-24)12-20(25)23-21(22)26/h2-8,11H,9-10,12-15H2,1H3,(H,23,25,26)
• InChIKey: XWKDAIPPZLROSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[3-(benzyloxy)-4-methoxyphenyl]methyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-{[3-(benzyloxy)-4-methoxyphenyl]methyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[3-(benzyloxy)-4-methoxybenzyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.161387
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9245472
• LogD (pH = 7.4): 0.73073775
• Log P: 1.9132968
• Molar Refractivity: 105.2784 cm^3
• Polarizability: 41.035942 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.38
• LOG S: -3.83
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6