2-{2-[(3,4-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propanamide

• ChemBase ID: 439786
• Molecular Formular: C18H23F2N3O2
• Molecular Mass: 351.3909264
• Monoisotopic Mass: 351.17583343
• SMILES: N1(C(=O)CC2(C1)CCN(C(C(=O)N)C)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: NC(=O)C(N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C18H23F2N3O2/c1-12(17(21)25)22-6-4-18(5-7-22)9-16(24)23(11-18)10-13-2-3-14(19)15(20)8-13/h2-3,8,12H,4-7,9-11H2,1H3,(H2,21,25)
• InChIKey: FNIRFNIHKYYFML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3,4-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propanamide
• IUPAC Traditional name: 2-{2-[(3,4-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propanamide
• Synonyms: 2-[2-(3,4-difluorobenzyl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.063871
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2446082
• LogD (pH = 7.4): 0.44279766
• Log P: 0.87982607
• Molar Refractivity: 89.9953 cm^3
• Polarizability: 34.321335 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.99
• LOG S: -2.61
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4