8-(benzenesulfonyl)-2-benzyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 786432
• Molecular Formular: C21H24N2O3S
• Molecular Mass: 384.49186
• Monoisotopic Mass: 384.15076364
• SMILES: S(=O)(=O)(N1CCC2(CN(C(=O)C2)Cc2ccccc2)CC1)c1ccccc1
• Canonical SMILES: O=C1CC2(CN1Cc1ccccc1)CCN(CC2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C21H24N2O3S/c24-20-15-21(17-22(20)16-18-7-3-1-4-8-18)11-13-23(14-12-21)27(25,26)19-9-5-2-6-10-19/h1-10H,11-17H2
• InChIKey: HETWMKKTDJJQRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(benzenesulfonyl)-2-benzyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-(benzenesulfonyl)-2-benzyl-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-benzyl-8-(phenylsulfonyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1910763
• LogD (pH = 7.4): 2.1910765
• Log P: 2.1910765
• Molar Refractivity: 105.183 cm^3
• Polarizability: 41.517025 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.16
• LOG S: -4.7
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3