8-{2-[(4-chlorophenyl)methyl]benzoyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 731737
• Molecular Formular: C22H23ClN2O2
• Molecular Mass: 382.88322
• Monoisotopic Mass: 382.14480567
• SMILES: C(=O)(N1CCC2(CC(=O)NC2)CC1)c1c(Cc2ccc(Cl)cc2)cccc1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)c1ccccc1Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H23ClN2O2/c23-18-7-5-16(6-8-18)13-17-3-1-2-4-19(17)21(27)25-11-9-22(10-12-25)14-20(26)24-15-22/h1-8H,9-15H2,(H,24,26)
• InChIKey: GJRUGCGWZYJNFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{2-[(4-chlorophenyl)methyl]benzoyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-{2-[(4-chlorophenyl)methyl]benzoyl}-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[2-(4-chlorobenzyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.288156
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1833754
• LogD (pH = 7.4): 3.1833756
• Log P: 3.1833756
• Molar Refractivity: 107.1362 cm^3
• Polarizability: 40.86318 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.94
• LOG S: -3.65
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3