3-methyl-7-[2-(2-methylphenoxy)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase ID: 485307
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)COc1c(C)cccc1)CC2)C
• Canonical SMILES: O=C(N1CCC2(C1)OC(=O)N(C2)C)COc1ccccc1C
• InChI: InChI=1S/C16H20N2O4/c1-12-5-3-4-6-13(12)21-9-14(19)18-8-7-16(11-18)10-17(2)15(20)22-16/h3-6H,7-11H2,1-2H3
• InChIKey: IJCXOKMFDDTTMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-7-[2-(2-methylphenoxy)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC Traditional name: 3-methyl-7-[2-(2-methylphenoxy)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• Synonyms: 3-methyl-7-[(2-methylphenoxy)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.557978
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0126644
• LogD (pH = 7.4): 1.0126644
• Log P: 1.0126644
• Molar Refractivity: 79.6637 cm^3
• Polarizability: 31.040726 Å^3
• Polar Surface Area: 59.08 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: 1.05
• LOG S: -2.32
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3