3-{2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}propanoic acid

• ChemBase ID: 549104
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(CCC(=O)O)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)CCC(=O)O)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C20H28N2O3/c1-2-22-15-20(9-12-21(13-10-20)11-8-18(23)24)14-17(19(22)25)16-6-4-3-5-7-16/h3-7,17H,2,8-15H2,1H3,(H,23,24)
• InChIKey: DFCWMPRBTRWCID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}propanoic acid
• IUPAC Traditional name: 3-{2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}propanoic acid
• Synonyms: 3-(2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.608884
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9109768
• LogD (pH = 7.4): -0.9093409
• Log P: -0.9076598
• Molar Refractivity: 97.3523 cm^3
• Polarizability: 37.896694 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.48
• LOG S: -3.83
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5