2-{8-ethyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-N-(2-phenylethyl)acetamide

• ChemBase ID: 500963
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: N1(C(=O)CCC2(C1)CN(CC(=O)NCCc1ccccc1)CCC2)CC
• Canonical SMILES: CCN1CC2(CCCN(C2)CC(=O)NCCc2ccccc2)CCC1=O
• InChI: InChI=1S/C21H31N3O2/c1-2-24-17-21(12-9-20(24)26)11-6-14-23(16-21)15-19(25)22-13-10-18-7-4-3-5-8-18/h3-5,7-8H,2,6,9-17H2,1H3,(H,22,25)
• InChIKey: WPTQWNRPGYUNNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-ethyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-N-(2-phenylethyl)acetamide
• IUPAC Traditional name: 2-{8-ethyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-N-(2-phenylethyl)acetamide
• Synonyms: 2-(8-ethyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)-N-(2-phenylethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.786876
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5481089
• LogD (pH = 7.4): 1.1101617
• Log P: 1.4952793
• Molar Refractivity: 103.9159 cm^3
• Polarizability: 40.437023 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.74
• LOG S: -4.15
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6