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

• ChemBase ID: 491280
• Molecular Formular: C21H28FN3O3
• Molecular Mass: 389.4637232
• Monoisotopic Mass: 389.21146999
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1)Nc1c(F)cccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1)Nc1ccccc1F
• InChI: InChI=1S/C21H28FN3O3/c22-17-5-1-2-6-18(17)23-20(27)24-11-9-21(10-12-24)8-7-19(26)25(15-21)14-16-4-3-13-28-16/h1-2,5-6,16H,3-4,7-15H2,(H,23,27)
• InChIKey: WXLGWAILUPPIJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC Traditional name: N-(2-fluorophenyl)-3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• Synonyms: N-(2-fluorophenyl)-3-oxo-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.428607
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7705964
• LogD (pH = 7.4): 1.7705585
• Log P: 1.7705971
• Molar Refractivity: 105.0243 cm^3
• Polarizability: 39.712257 Å^3
• Polar Surface Area: 61.88 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: 1.08
• LOG S: -2.96
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3