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

• ChemBase ID: 405495
• Molecular Formular: C19H26N2O4S
• Molecular Mass: 378.48574
• Monoisotopic Mass: 378.16132832
• SMILES: S(=O)(=O)(CCC(=O)N1CCC2(CN(C(=O)C2)CC)CC1)c1ccccc1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C19H26N2O4S/c1-2-20-15-19(14-18(20)23)9-11-21(12-10-19)17(22)8-13-26(24,25)16-6-4-3-5-7-16/h3-7H,2,8-15H2,1H3
• InChIKey: HLMLIXUZNCBWQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.461458
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.11793148
• LogD (pH = 7.4): 0.11793177
• Log P: 0.11793177
• Molar Refractivity: 99.6879 cm^3
• Polarizability: 39.39655 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.06
• LOG S: -2.87
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 5