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

• ChemBase ID: 507261
• Molecular Formular: C20H25FN4O
• Molecular Mass: 356.4371032
• Monoisotopic Mass: 356.20123966
• SMILES: C12(C(=O)N(Cc3c(F)cccc3)CCC2)CN(Cc2nc(c[nH]2)C)CC1
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCC2(C1)CCCN(C2=O)Cc1ccccc1F
• InChI: InChI=1S/C20H25FN4O/c1-15-11-22-18(23-15)13-24-10-8-20(14-24)7-4-9-25(19(20)26)12-16-5-2-3-6-17(16)21/h2-3,5-6,11H,4,7-10,12-14H2,1H3,(H,22,23)
• InChIKey: KASKKXHHFNIFMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 1.83
• LOG S: -3.39

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.010591
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.51702434
• LogD (pH = 7.4): 1.2017376
• Log P: 1.8197932
• Molar Refractivity: 98.9159 cm^3
• Polarizability: 37.852016 Å^3
• Polar Surface Area: 52.23 Å^2