7-[2-(2,4-dimethoxyphenyl)acetyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 581805
• Molecular Formular: C17H20N2O5
• Molecular Mass: 332.3511
• Monoisotopic Mass: 332.13722175
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)Cc1c(cc(cc1)OC)OC)CC2
• Canonical SMILES: COc1cc(OC)ccc1CC(=O)N1CCC2(C1)CC(=O)NC2=O
• InChI: InChI=1S/C17H20N2O5/c1-23-12-4-3-11(13(8-12)24-2)7-15(21)19-6-5-17(10-19)9-14(20)18-16(17)22/h3-4,8H,5-7,9-10H2,1-2H3,(H,18,20,22)
• InChIKey: QYISJFPPPRVUHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(2,4-dimethoxyphenyl)acetyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-[2-(2,4-dimethoxyphenyl)acetyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[(2,4-dimethoxyphenyl)acetyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110261
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.19414742
• LogD (pH = 7.4): -0.19497268
• Log P: -0.19413686
• Molar Refractivity: 85.0463 cm^3
• Polarizability: 33.04552 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.34
• LOG S: -2.02
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 4