2-ethyl-N-[(2-fluorophenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase ID: 566308
• Molecular Formular: C19H26FN3O2
• Molecular Mass: 347.4270432
• Monoisotopic Mass: 347.20090531
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CC)CC1)NCc1c(F)cccc1
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)NCc2ccccc2F)CCC1=O
• InChI: InChI=1S/C19H26FN3O2/c1-2-22-14-19(8-7-17(22)24)9-11-23(12-10-19)18(25)21-13-15-5-3-4-6-16(15)20/h3-6H,2,7-14H2,1H3,(H,21,25)
• InChIKey: JMJKOZKMIBVWGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-[(2-fluorophenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC Traditional name: 2-ethyl-N-[(2-fluorophenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• Synonyms: 2-ethyl-N-(2-fluorobenzyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.560623
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4157205
• LogD (pH = 7.4): 1.4157207
• Log P: 1.4157207
• Molar Refractivity: 94.5724 cm^3
• Polarizability: 36.047222 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.03
• LOG S: -3.47
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3