2-(1H-1,3-benzodiazol-1-yl)-1-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}ethan-1-one

• ChemBase ID: 558933
• Molecular Formular: C24H27FN4O
• Molecular Mass: 406.4957832
• Monoisotopic Mass: 406.21688972
• SMILES: n1(cnc2c1cccc2)CC(=O)N1CC2(CN(Cc3c(F)cccc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1ccccc1F)Cn1cnc2c1cccc2
• InChI: InChI=1S/C24H27FN4O/c25-20-7-2-1-6-19(20)14-27-12-5-10-24(16-27)11-13-28(17-24)23(30)15-29-18-26-21-8-3-4-9-22(21)29/h1-4,6-9,18H,5,10-17H2
• InChIKey: SHJQTKXKHGNYOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-yl)-1-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}ethan-1-one
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-yl)-1-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}ethanone
• Synonyms: 2-(1H-benzimidazol-1-ylacetyl)-7-(2-fluorobenzyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.22672272
• LogD (pH = 7.4): 2.265554
• Log P: 3.0165303
• Molar Refractivity: 115.176 cm^3
• Polarizability: 45.42011 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.79
• LOG S: -3.78
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4