propyl 8-benzyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxylate

• ChemBase ID: 582756
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)OCCC)CCC2)Cc1ccccc1
• Canonical SMILES: CCCOC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C20H28N2O3/c1-2-13-25-19(24)21-12-6-10-20(15-21)11-9-18(23)22(16-20)14-17-7-4-3-5-8-17/h3-5,7-8H,2,6,9-16H2,1H3
• InChIKey: KARCBRLOKBKMJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 8-benzyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxylate
• IUPAC Traditional name: propyl 8-benzyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxylate
• Synonyms: propyl 8-benzyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxylate

CALCULATED PROPERTIES

JChem

• Log P: 2.6806092
• Molar Refractivity: 96.7762 cm^3
• Polarizability: 37.760914 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.680609
• LogD (pH = 7.4): 2.6806092

供应商提供(Chembridge)

• Log P: 2.87
• LOG S: -4.16
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0