(2-chlorophenyl)methyl 3-oxo-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecane-9-carboxylate

• ChemBase ID: 450039
• Molecular Formular: C20H25ClN2O3
• Molecular Mass: 376.8771
• Monoisotopic Mass: 376.15537035
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)OCc1c(Cl)cccc1)CC2)CC=C
• Canonical SMILES: C=CCN1CC2(CCN(CC2)C(=O)OCc2ccccc2Cl)CCC1=O
• InChI: InChI=1S/C20H25ClN2O3/c1-2-11-23-15-20(8-7-18(23)24)9-12-22(13-10-20)19(25)26-14-16-5-3-4-6-17(16)21/h2-6H,1,7-15H2
• InChIKey: DZSKLQHHWBZEJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chlorophenyl)methyl 3-oxo-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecane-9-carboxylate
• IUPAC Traditional name: (2-chlorophenyl)methyl 3-oxo-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecane-9-carboxylate
• Synonyms: 2-chlorobenzyl 2-allyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9806657
• LogD (pH = 7.4): 2.980666
• Log P: 2.980666
• Molar Refractivity: 101.6251 cm^3
• Polarizability: 39.404484 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.29
• LOG S: -4.76
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5