N-(3-fluorophenyl)-2-oxo-2-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}acetamide

• ChemBase ID: 615411
• Molecular Formular: C16H19FN4O3
• Molecular Mass: 334.3454632
• Monoisotopic Mass: 334.14411871
• SMILES: C(=O)(C(=O)N1CCC2(C(=O)NCCN2)CC1)Nc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)NC(=O)C(=O)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C16H19FN4O3/c17-11-2-1-3-12(10-11)20-13(22)14(23)21-8-4-16(5-9-21)15(24)18-6-7-19-16/h1-3,10,19H,4-9H2,(H,18,24)(H,20,22)
• InChIKey: BILSMUWRQOKLSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-fluorophenyl)-2-oxo-2-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}acetamide
• IUPAC Traditional name: N-(3-fluorophenyl)-2-oxo-2-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}acetamide
• Synonyms: N-(3-fluorophenyl)-2-oxo-2-(5-oxo-1,4,9-triazaspiro[5.5]undec-9-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.972253
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1431358
• LogD (pH = 7.4): -0.66194475
• Log P: -0.45124108
• Molar Refractivity: 85.5786 cm^3
• Polarizability: 32.201588 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.63
• LOG S: -2.41
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 2