7-[(2-fluorophenyl)methyl]-2-(4-methyl-1H-imidazole-2-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 738974
• Molecular Formular: C20H25FN4O
• Molecular Mass: 356.4371032
• Monoisotopic Mass: 356.20123966
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CC2(CN(Cc3c(F)cccc3)CCC2)CC1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccccc1F
• InChI: InChI=1S/C20H25FN4O/c1-15-11-22-18(23-15)19(26)25-10-8-20(14-25)7-4-9-24(13-20)12-16-5-2-3-6-17(16)21/h2-3,5-6,11H,4,7-10,12-14H2,1H3,(H,22,23)
• InChIKey: DXIMZKVZJJEDNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2-fluorophenyl)methyl]-2-(4-methyl-1H-imidazole-2-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(2-fluorophenyl)methyl]-2-(4-methyl-1H-imidazole-2-carbonyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(2-fluorobenzyl)-2-[(4-methyl-1H-imidazol-2-yl)carbonyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.242728
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.41465008
• LogD (pH = 7.4): 1.3531857
• Log P: 2.0766406
• Molar Refractivity: 99.5639 cm^3
• Polarizability: 37.65152 Å^3
• Polar Surface Area: 52.23 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: 2.2
• LOG S: -4.02
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3