7-[(4-methanesulfonylphenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 470143
• Molecular Formular: C16H24N2O2S
• Molecular Mass: 308.43896
• Monoisotopic Mass: 308.15584902
• SMILES: S(=O)(=O)(c1ccc(CN2CC3(CNCC3)CCC2)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)CN1CCCC2(C1)CNCC2
• InChI: InChI=1S/C16H24N2O2S/c1-21(19,20)15-5-3-14(4-6-15)11-18-10-2-7-16(13-18)8-9-17-12-16/h3-6,17H,2,7-13H2,1H3
• InChIKey: XJFDSGFBIDATOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(4-methanesulfonylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(4-methanesulfonylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 7-[4-(methylsulfonyl)benzyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.698076
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5701828
• LogD (pH = 7.4): -2.226976
• Log P: 0.9196855
• Molar Refractivity: 86.0912 cm^3
• Polarizability: 34.469036 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.39
• LOG S: -0.78
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3