4-fluoro-N-(2-{3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}ethyl)benzamide

• ChemBase ID: 625859
• Molecular Formular: C18H24FN3O2
• Molecular Mass: 333.4004632
• Monoisotopic Mass: 333.18525524
• SMILES: N1(C(=O)CCC2(C1)CCNCC2)CCNC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCN1CC2(CCNCC2)CCC1=O
• InChI: InChI=1S/C18H24FN3O2/c19-15-3-1-14(2-4-15)17(24)21-11-12-22-13-18(6-5-16(22)23)7-9-20-10-8-18/h1-4,20H,5-13H2,(H,21,24)
• InChIKey: NXXGQEOCEVVGBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-(2-{3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}ethyl)benzamide
• IUPAC Traditional name: 4-fluoro-N-(2-{3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}ethyl)benzamide
• Synonyms: 4-fluoro-N-[2-(3-oxo-2,9-diazaspiro[5.5]undec-2-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.749484
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5095992
• LogD (pH = 7.4): -1.822228
• Log P: 0.71040404
• Molar Refractivity: 90.136 cm^3
• Polarizability: 34.382885 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.81
• LOG S: -3.18
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4