9-(2-ethoxy-5-methylbenzenesulfonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 623547
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)OCC)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: CCOc1ccc(cc1S(=O)(=O)N1CCC2(CC1)NCCNC2=O)C
• InChI: InChI=1S/C17H25N3O4S/c1-3-24-14-5-4-13(2)12-15(14)25(22,23)20-10-6-17(7-11-20)16(21)18-8-9-19-17/h4-5,12,19H,3,6-11H2,1-2H3,(H,18,21)
• InChIKey: QVNCXBZMSYRHER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-ethoxy-5-methylbenzenesulfonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-(2-ethoxy-5-methylbenzenesulfonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-[(2-ethoxy-5-methylphenyl)sulfonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.156129
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3550087
• LogD (pH = 7.4): 0.12459218
• Log P: 0.33428395
• Molar Refractivity: 95.293 cm^3
• Polarizability: 37.780945 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.28
• LOG S: -2.97
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3