4-(4-ethylbenzenesulfonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 631590
• Molecular Formular: C19H29N3O3S
• Molecular Mass: 379.51686
• Monoisotopic Mass: 379.1929628
• SMILES: S(=O)(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)C)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)S(=O)(=O)N1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C19H29N3O3S/c1-4-16-5-7-17(8-6-16)26(24,25)22-14-13-21(3)19(15-22)10-9-18(23)20(2)12-11-19/h5-8H,4,9-15H2,1-3H3
• InChIKey: HVMNUISZCINZJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethylbenzenesulfonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-(4-ethylbenzenesulfonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-[(4-ethylphenyl)sulfonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.13695695
• LogD (pH = 7.4): 1.209405
• Log P: 1.3477757
• Molar Refractivity: 103.3124 cm^3
• Polarizability: 40.749866 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.94
• LOG S: -4.48
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 2