N-(3,4-difluorophenyl)-6-[4-(1H-imidazol-1-yl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 504633
• Molecular Formular: C24H22F2N4O2
• Molecular Mass: 436.4538864
• Monoisotopic Mass: 436.1710824
• SMILES: C12(C(C1)C(=O)Nc1cc(c(cc1)F)F)CCN(C(=O)c1ccc(n3cncc3)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc(cc1)n1cncc1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C24H22F2N4O2/c25-20-6-3-17(13-21(20)26)28-22(31)19-14-24(19)7-10-29(11-8-24)23(32)16-1-4-18(5-2-16)30-12-9-27-15-30/h1-6,9,12-13,15,19H,7-8,10-11,14H2,(H,28,31)
• InChIKey: ZVEBBVHFWCHDQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-difluorophenyl)-6-[4-(1H-imidazol-1-yl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-(3,4-difluorophenyl)-6-[4-(imidazol-1-yl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-(3,4-difluorophenyl)-6-[4-(1H-imidazol-1-yl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.70424
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4752214
• LogD (pH = 7.4): 2.9180105
• Log P: 2.9505594
• Molar Refractivity: 127.1917 cm^3
• Polarizability: 43.672367 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.3
• LOG S: -6.88
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4