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

• ChemBase ID: 606021
• Molecular Formular: C15H22N2O4S2
• Molecular Mass: 358.47618
• Monoisotopic Mass: 358.10209919
• SMILES: S(=O)(=O)(N1CC2(CC1)CNCCC2)c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: O=S(=O)(c1ccc(cc1)S(=O)(=O)C)N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C15H22N2O4S2/c1-22(18,19)13-3-5-14(6-4-13)23(20,21)17-10-8-15(12-17)7-2-9-16-11-15/h3-6,16H,2,7-12H2,1H3
• InChIKey: KXZZNFQTLVSCRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methanesulfonylbenzenesulfonyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-(4-methanesulfonylbenzenesulfonyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 2-{[4-(methylsulfonyl)phenyl]sulfonyl}-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.651384
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1926367
• LogD (pH = 7.4): -2.5768275
• Log P: 0.031671625
• Molar Refractivity: 89.4998 cm^3
• Polarizability: 36.428722 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.16
• LOG S: -2.85
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 2