7-[2-(2-methoxyphenyl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 314926
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: N1(C(=O)Cc2c(OC)cccc2)CC2(OC(=O)NC2)CCC1
• Canonical SMILES: COc1ccccc1CC(=O)N1CCCC2(C1)CNC(=O)O2
• InChI: InChI=1S/C16H20N2O4/c1-21-13-6-3-2-5-12(13)9-14(19)18-8-4-7-16(11-18)10-17-15(20)22-16/h2-3,5-6H,4,7-11H2,1H3,(H,17,20)
• InChIKey: NQWNVRSTCKVUKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(2-methoxyphenyl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-[2-(2-methoxyphenyl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-[(2-methoxyphenyl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.95269454
• LogD (pH = 7.4): 0.9526928
• Log P: 0.9526946
• Molar Refractivity: 79.5934 cm^3
• Polarizability: 31.111195 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.7287245
• H Acceptors: 3
• H Donor: 1

供应商提供(Chembridge)

• Log P: 1.49
• LOG S: -2.69
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1