8-{2-[2-(butan-2-yl)phenoxy]acetyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 419860
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: N1(C(=O)COc2c(C(CC)C)cccc2)CCC2(CC(=O)NC2)CC1
• Canonical SMILES: CCC(c1ccccc1OCC(=O)N1CCC2(CC1)CNC(=O)C2)C
• InChI: InChI=1S/C20H28N2O3/c1-3-15(2)16-6-4-5-7-17(16)25-13-19(24)22-10-8-20(9-11-22)12-18(23)21-14-20/h4-7,15H,3,8-14H2,1-2H3,(H,21,23)
• InChIKey: BZMVLTOVNFEFGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{2-[2-(butan-2-yl)phenoxy]acetyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-{2-[2-(sec-butyl)phenoxy]acetyl}-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[(2-sec-butylphenoxy)acetyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.115772
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8398438
• LogD (pH = 7.4): 1.8398438
• Log P: 1.8398438
• Molar Refractivity: 96.6776 cm^3
• Polarizability: 37.670986 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.86
• LOG S: -3.3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5