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

• ChemBase ID: 659601
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)CCOc1ccccc1)CC2)C
• Canonical SMILES: O=C(N1CCC2(C1)OC(=O)N(C2)C)CCOc1ccccc1
• InChI: InChI=1S/C16H20N2O4/c1-17-11-16(22-15(17)20)8-9-18(12-16)14(19)7-10-21-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3
• InChIKey: IKYUVWIAPXRDLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 31.114695 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7362557
• LogD (pH = 7.4): 0.73625576
• Log P: 0.73625576
• Molar Refractivity: 79.3219 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 1.16
• LOG S: -2.41