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

• ChemBase ID: 698022
• Molecular Formular: C12H22N2O3S
• Molecular Mass: 274.37968
• Monoisotopic Mass: 274.13511357
• SMILES: C12(C(=O)N(CCC2)C)CN(CCS(=O)(=O)C)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)CCS(=O)(=O)C
• InChI: InChI=1S/C12H22N2O3S/c1-13-6-3-4-12(11(13)15)5-7-14(10-12)8-9-18(2,16)17/h3-10H2,1-2H3
• InChIKey: YZJAMBMZTFBNHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.4936395
• LogD (pH = 7.4): -1.7542573
• Log P: -1.178229
• Molar Refractivity: 70.6684 cm^3
• Polarizability: 28.324625 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: 4
• H Donor: 0
• Log P: -0.48
• LOG S: -2.1
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3