4-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl}phenol

• ChemBase ID: 696885
• Molecular Formular: C24H30N2O2
• Molecular Mass: 378.5072
• Monoisotopic Mass: 378.23072821
• SMILES: C(=O)(N1CCC2(CC(CN(C2)CC)c2ccccc2)CC1)c1ccc(cc1)O
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)c1ccc(cc1)O)c1ccccc1
• InChI: InChI=1S/C24H30N2O2/c1-2-25-17-21(19-6-4-3-5-7-19)16-24(18-25)12-14-26(15-13-24)23(28)20-8-10-22(27)11-9-20/h3-11,21,27H,2,12-18H2,1H3
• InChIKey: WWHIZWWCFJATNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl}phenol
• IUPAC Traditional name: 4-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl}phenol
• Synonyms: 4-[(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)carbonyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.433194
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29721463
• LogD (pH = 7.4): 1.6120689
• Log P: 2.50174
• Molar Refractivity: 113.7625 cm^3
• Polarizability: 43.61733 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.44
• LOG S: -4.32
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3