propan-2-yl 2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxylate

• ChemBase ID: 573996
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)OC(C)C)CC2)C
• Canonical SMILES: CC(OC(=O)N1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1)C
• InChI: InChI=1S/C20H28N2O3/c1-15(2)25-19(24)22-11-9-20(10-12-22)13-17(18(23)21(3)14-20)16-7-5-4-6-8-16/h4-8,15,17H,9-14H2,1-3H3
• InChIKey: PAIVAXWXJXIZLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxylate
• IUPAC Traditional name: isopropyl 2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxylate
• Synonyms: isopropyl 2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxylate

CALCULATED PROPERTIES

JChem

• Polarizability: 37.7614 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3710713
• LogD (pH = 7.4): 2.3710716
• Log P: 2.3710716
• Molar Refractivity: 96.8819 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 2.53
• LOG S: -3.87