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

• ChemBase ID: 548055
• Molecular Formular: C22H25FN4O2
• Molecular Mass: 396.4579032
• Monoisotopic Mass: 396.19615428
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)Cc2cnccc2)CC1)Nc1c(F)cccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1cccnc1)Nc1ccccc1F
• InChI: InChI=1S/C22H25FN4O2/c23-18-5-1-2-6-19(18)25-21(29)26-12-9-22(10-13-26)8-7-20(28)27(16-22)15-17-4-3-11-24-14-17/h1-6,11,14H,7-10,12-13,15-16H2,(H,25,29)
• InChIKey: QJNILCNZIZJNED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-3-oxo-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC Traditional name: N-(2-fluorophenyl)-3-oxo-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• Synonyms: N-(2-fluorophenyl)-3-oxo-2-(pyridin-3-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): 1.7865338
• LogD (pH = 7.4): 1.8577604
• Log P: 1.8588088
• Molar Refractivity: 109.2253 cm^3
• Polarizability: 41.042862 Å^3
• Polar Surface Area: 65.54 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: 1.23
• LOG S: -1.84
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3