9-[2-(benzenesulfonyl)ethyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 722105
• Molecular Formular: C20H28N2O3S
• Molecular Mass: 376.51292
• Monoisotopic Mass: 376.18206377
• SMILES: S(=O)(=O)(CCN1CCC2(CN(C(=O)CC2)CC=C)CC1)c1ccccc1
• Canonical SMILES: C=CCN1CC2(CCN(CC2)CCS(=O)(=O)c2ccccc2)CCC1=O
• InChI: InChI=1S/C20H28N2O3S/c1-2-12-22-17-20(9-8-19(22)23)10-13-21(14-11-20)15-16-26(24,25)18-6-4-3-5-7-18/h2-7H,1,8-17H2
• InChIKey: XZUNRTWAJXFLEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-(benzenesulfonyl)ethyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[2-(benzenesulfonyl)ethyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-allyl-9-[2-(phenylsulfonyl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.20951
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.28061986
• LogD (pH = 7.4): 1.5026709
• Log P: 1.6001812
• Molar Refractivity: 103.9089 cm^3
• Polarizability: 41.282207 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.17
• LOG S: -3.8
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 6