3-methyl-7-[2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase ID: 668820
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: C1(=C(CCC1=O)c1ccccc1)CC(=O)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: CN1CC2(OC1=O)CCN(C2)C(=O)CC1=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C20H22N2O4/c1-21-12-20(26-19(21)25)9-10-22(13-20)18(24)11-16-15(7-8-17(16)23)14-5-3-2-4-6-14/h2-6H,7-13H2,1H3
• InChIKey: WNBYUXKKVUFWEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-7-[2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC Traditional name: 3-methyl-7-[2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• Synonyms: 3-methyl-7-[(5-oxo-2-phenyl-1-cyclopenten-1-yl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.152334
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.28291
• LogD (pH = 7.4): 1.2829102
• Log P: 1.2829102
• Molar Refractivity: 95.7569 cm^3
• Polarizability: 36.958187 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.65
• LOG S: -3.19
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3