1-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase ID: 448669
• Molecular Formular: C19H24FN5O
• Molecular Mass: 357.4251632
• Monoisotopic Mass: 357.19648863
• SMILES: N1(C(=O)Cn2ncnc2)CC2(CN(Cc3c(F)cccc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1ccccc1F)Cn1ncnc1
• InChI: InChI=1S/C19H24FN5O/c20-17-5-2-1-4-16(17)10-23-8-3-6-19(12-23)7-9-24(13-19)18(26)11-25-15-21-14-22-25/h1-2,4-5,14-15H,3,6-13H2
• InChIKey: RPFRPUVBWLPQBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(1,2,4-triazol-1-yl)ethanone
• Synonyms: 7-(2-fluorobenzyl)-2-(1H-1,2,4-triazol-1-ylacetyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2666914
• LogD (pH = 7.4): 0.5023711
• Log P: 1.2479364
• Molar Refractivity: 109.4463 cm^3
• Polarizability: 37.059948 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.14
• LOG S: -1.61
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4