9-(4-methanesulfonylbenzenesulfonyl)-3-methyl-3,9-diazaspiro[5.6]dodecane

• ChemBase ID: 581544
• Molecular Formular: C18H28N2O4S2
• Molecular Mass: 400.55592
• Monoisotopic Mass: 400.14904939
• SMILES: S(=O)(=O)(N1CCC2(CCN(CC2)C)CCC1)c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: CN1CCC2(CC1)CCCN(CC2)S(=O)(=O)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H28N2O4S2/c1-19-13-9-18(10-14-19)8-3-12-20(15-11-18)26(23,24)17-6-4-16(5-7-17)25(2,21)22/h4-7H,3,8-15H2,1-2H3
• InChIKey: FSELNZYJDCNRFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(4-methanesulfonylbenzenesulfonyl)-3-methyl-3,9-diazaspiro[5.6]dodecane
• IUPAC Traditional name: 9-(4-methanesulfonylbenzenesulfonyl)-3-methyl-3,9-diazaspiro[5.6]dodecane
• Synonyms: 3-methyl-9-{[4-(methylsulfonyl)phenyl]sulfonyl}-3,9-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.651392
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.4683042
• LogD (pH = 7.4): -1.5621848
• Log P: 0.99204195
• Molar Refractivity: 104.3045 cm^3
• Polarizability: 41.93113 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: 5
• H Donor: 0
• Log P: 2.08
• LOG S: -3.94
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 2