7-[(4-fluorophenyl)methyl]-2-(1H-imidazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 564328
• Molecular Formular: C19H23FN4O
• Molecular Mass: 342.4105232
• Monoisotopic Mass: 342.1855896
• SMILES: C12(C(=O)N(Cc3ccc(F)cc3)CCC2)CN(Cc2ncc[nH]2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1=O)CCN(C2)Cc1ncc[nH]1
• InChI: InChI=1S/C19H23FN4O/c20-16-4-2-15(3-5-16)12-24-10-1-6-19(18(24)25)7-11-23(14-19)13-17-21-8-9-22-17/h2-5,8-9H,1,6-7,10-14H2,(H,21,22)
• InChIKey: PIHUCUSTXJJDDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6184845
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5135554
• LogD (pH = 7.4): 1.0963967
• Log P: 1.6884232
• Molar Refractivity: 94.3244 cm^3
• Polarizability: 36.089497 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.56
• LOG S: -2.87
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4