8-[3-(2-fluorophenyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 696270
• Molecular Formular: C21H21FN2O2
• Molecular Mass: 352.4020432
• Monoisotopic Mass: 352.15870614
• SMILES: C(=O)(N1CCC2(CC(=O)NC2)CC1)c1cc(c2c(F)cccc2)ccc1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)c1cccc(c1)c1ccccc1F
• InChI: InChI=1S/C21H21FN2O2/c22-18-7-2-1-6-17(18)15-4-3-5-16(12-15)20(26)24-10-8-21(9-11-24)13-19(25)23-14-21/h1-7,12H,8-11,13-14H2,(H,23,25)
• InChIKey: JOPGDAHMTBKGCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(2-fluorophenyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[3-(2-fluorophenyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[(2'-fluorobiphenyl-3-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.394081
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.277464
• LogD (pH = 7.4): 2.2774642
• Log P: 2.2774642
• Molar Refractivity: 97.9468 cm^3
• Polarizability: 38.239082 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.51
• LOG S: -3.06
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2