2-(2-methanesulfonylacetyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 690201
• Molecular Formular: C12H20N2O4S
• Molecular Mass: 288.3632
• Monoisotopic Mass: 288.11437813
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)CS(=O)(=O)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)CS(=O)(=O)C
• InChI: InChI=1S/C12H20N2O4S/c1-13-6-3-4-12(11(13)16)5-7-14(9-12)10(15)8-19(2,17)18/h3-9H2,1-2H3
• InChIKey: SYSGPZCDSAJCPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methanesulfonylacetyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-(2-methanesulfonylacetyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-methyl-2-[(methylsulfonyl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.54794
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7744906
• LogD (pH = 7.4): -1.8039026
• Log P: -1.7741022
• Molar Refractivity: 70.5971 cm^3
• Polarizability: 28.080374 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.14
• LOG S: -2.69
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 2