1-(benzyloxy)-8-(2-chloro-6-fluorobenzoyl)-1,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 402349
• Molecular Formular: C22H22ClFN2O3
• Molecular Mass: 416.8730832
• Monoisotopic Mass: 416.13029847
• SMILES: C(=O)(c1c(F)cccc1Cl)N1CCC2(N(C(=O)CC2)OCc2ccccc2)CC1
• Canonical SMILES: O=C1CCC2(N1OCc1ccccc1)CCN(CC2)C(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C22H22ClFN2O3/c23-17-7-4-8-18(24)20(17)21(28)25-13-11-22(12-14-25)10-9-19(27)26(22)29-15-16-5-2-1-3-6-16/h1-8H,9-15H2
• InChIKey: IPXWPIUKXUWXDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-8-(2-chloro-6-fluorobenzoyl)-1,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 1-(benzyloxy)-8-(2-chloro-6-fluorobenzoyl)-1,8-diazaspiro[4.5]decan-2-one
• Synonyms: 1-(benzyloxy)-8-(2-chloro-6-fluorobenzoyl)-1,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.298033
• LogD (pH = 7.4): 3.298033
• Log P: 3.298033
• Molar Refractivity: 108.421 cm^3
• Polarizability: 41.379395 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.98
• LOG S: -3.93
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4