N-(4-fluorophenyl)-2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase ID: 640766
• Molecular Formular: C21H26FN5O2
• Molecular Mass: 399.4618432
• Monoisotopic Mass: 399.20705332
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1)Nc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C21H26FN5O2/c22-16-1-3-17(4-2-16)25-20(29)26-11-8-21(9-12-26)7-5-19(28)27(14-21)10-6-18-13-23-15-24-18/h1-4,13,15H,5-12,14H2,(H,23,24)(H,25,29)
• InChIKey: RBMTYYJZNNGWSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC Traditional name: N-(4-fluorophenyl)-2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• Synonyms: N-(4-fluorophenyl)-2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.007578
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4874751
• LogD (pH = 7.4): 1.2244897
• Log P: 1.2764958
• Molar Refractivity: 108.5142 cm^3
• Polarizability: 40.626152 Å^3
• Polar Surface Area: 81.33 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: 1.07
• LOG S: -3.03
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 4