9-(4-tert-butylbenzenesulfonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 774178
• Molecular Formular: C18H27N3O3S
• Molecular Mass: 365.49028
• Monoisotopic Mass: 365.17731274
• SMILES: S(=O)(=O)(N1CCC2(C(=O)NCCN2)CC1)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)S(=O)(=O)N1CCC2(CC1)NCCNC2=O)(C)C
• InChI: InChI=1S/C18H27N3O3S/c1-17(2,3)14-4-6-15(7-5-14)25(23,24)21-12-8-18(9-13-21)16(22)19-10-11-20-18/h4-7,20H,8-13H2,1-3H3,(H,19,22)
• InChIKey: XOTRYGWXWSRWMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(4-tert-butylbenzenesulfonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-(4-tert-butylbenzenesulfonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-[(4-tert-butylphenyl)sulfonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.436162
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5225211
• LogD (pH = 7.4): 0.9571847
• Log P: 1.1667821
• Molar Refractivity: 97.7059 cm^3
• Polarizability: 38.910633 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.06
• LOG S: -3.62
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2