1-methyl-4-(2,4,6-trimethylbenzenesulfonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 759921
• Molecular Formular: C19H29N3O3S
• Molecular Mass: 379.51686
• Monoisotopic Mass: 379.1929628
• SMILES: S(=O)(=O)(N1CC2(N(CC1)C)CCC(=O)NCC2)c1c(cc(cc1C)C)C
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)S(=O)(=O)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C19H29N3O3S/c1-14-11-15(2)18(16(3)12-14)26(24,25)22-10-9-21(4)19(13-22)6-5-17(23)20-8-7-19/h11-12H,5-10,13H2,1-4H3,(H,20,23)
• InChIKey: YYUGGONJVMMKOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(2,4,6-trimethylbenzenesulfonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 1-methyl-4-(2,4,6-trimethylbenzenesulfonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-(mesitylsulfonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.200129
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06887052
• LogD (pH = 7.4): 1.5185872
• Log P: 1.7063737
• Molar Refractivity: 103.8971 cm^3
• Polarizability: 40.602165 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -3.9
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 1