7-[(4-fluorophenyl)methyl]-2-(1H-imidazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 555237
• Molecular Formular: C19H21FN4O2
• Molecular Mass: 356.3940432
• Monoisotopic Mass: 356.16485415
• SMILES: C12(C(=O)N(Cc3ccc(F)cc3)CCC2)CN(C(=O)c2[nH]cnc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1=O)CCN(C2)C(=O)c1cnc[nH]1
• InChI: InChI=1S/C19H21FN4O2/c20-15-4-2-14(3-5-15)11-23-8-1-6-19(18(23)26)7-9-24(12-19)17(25)16-10-21-13-22-16/h2-5,10,13H,1,6-9,11-12H2,(H,21,22)
• InChIKey: JCJQOJIYHRQXON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(4-fluorophenyl)methyl]-2-(1H-imidazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-[(4-fluorophenyl)methyl]-2-(3H-imidazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(4-fluorobenzyl)-2-(1H-imidazol-5-ylcarbonyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.448
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.74810934
• LogD (pH = 7.4): 0.8859094
• Log P: 0.89185345
• Molar Refractivity: 95.204 cm^3
• Polarizability: 35.617054 Å^3
• Polar Surface Area: 69.3 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: 0.75
• LOG S: -4.15
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3