1-{2,7-diazaspiro[4.5]decan-7-yl}-2-methanesulfonylethan-1-one

• ChemBase ID: 390993
• Molecular Formular: C11H20N2O3S
• Molecular Mass: 260.3531
• Monoisotopic Mass: 260.11946351
• SMILES: S(=O)(=O)(CC(=O)N1CC2(CNCC2)CCC1)C
• Canonical SMILES: O=C(N1CCCC2(C1)CNCC2)CS(=O)(=O)C
• InChI: InChI=1S/C11H20N2O3S/c1-17(15,16)7-10(14)13-6-2-3-11(9-13)4-5-12-8-11/h12H,2-9H2,1H3
• InChIKey: AVQGBLUIBHHXOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2,7-diazaspiro[4.5]decan-7-yl}-2-methanesulfonylethan-1-one
• IUPAC Traditional name: 1-{2,7-diazaspiro[4.5]decan-7-yl}-2-methanesulfonylethanone
• Synonyms: 7-[(methylsulfonyl)acetyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.547194
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.7980695
• LogD (pH = 7.4): -4.5247717
• Log P: -3.7028239
• Molar Refractivity: 65.4711 cm^3
• Polarizability: 26.49324 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.85
• LOG S: -2.73
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2