8-(4-chloro-3-fluorobenzoyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 545974
• Molecular Formular: C19H24ClFN2O2
• Molecular Mass: 366.8574632
• Monoisotopic Mass: 366.15103392
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1cc(c(cc1)Cl)F)CC2)CC(C)C
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)c1ccc(c(c1)F)Cl)C
• InChI: InChI=1S/C19H24ClFN2O2/c1-13(2)11-23-12-19(10-17(23)24)5-7-22(8-6-19)18(25)14-3-4-15(20)16(21)9-14/h3-4,9,13H,5-8,10-12H2,1-2H3
• InChIKey: MYPBXEAUVDRHSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-chloro-3-fluorobenzoyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-(4-chloro-3-fluorobenzoyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-(4-chloro-3-fluorobenzoyl)-2-isobutyl-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.702262
• LogD (pH = 7.4): 2.7022626
• Log P: 2.7022626
• Molar Refractivity: 96.2563 cm^3
• Polarizability: 36.62983 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.95
• LOG S: -4.39
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3