7-[3-(3-methoxyphenyl)propanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 833212
• Molecular Formular: C17H20N2O4
• Molecular Mass: 316.3517
• Monoisotopic Mass: 316.14230713
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)CCc1cc(OC)ccc1)CC2
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCC2(C1)CC(=O)NC2=O
• InChI: InChI=1S/C17H20N2O4/c1-23-13-4-2-3-12(9-13)5-6-15(21)19-8-7-17(11-19)10-14(20)18-16(17)22/h2-4,9H,5-8,10-11H2,1H3,(H,18,20,22)
• InChIKey: IRRPHAUAXGPXFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110261
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4080924
• LogD (pH = 7.4): 0.40726724
• Log P: 0.40810308
• Molar Refractivity: 83.1841 cm^3
• Polarizability: 32.3334 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.05
• LOG S: -2.25
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4