3-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}-4-fluorobenzene-1-sulfonamide

• ChemBase ID: 783675
• Molecular Formular: C17H22FN3O4S
• Molecular Mass: 383.4376832
• Monoisotopic Mass: 383.13150542
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC3(CN(C(=O)C3)CC)CC2)c(cc1)F)N
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C17H22FN3O4S/c1-2-20-11-17(10-15(20)22)5-7-21(8-6-17)16(23)13-9-12(26(19,24)25)3-4-14(13)18/h3-4,9H,2,5-8,10-11H2,1H3,(H2,19,24,25)
• InChIKey: HPVKLRWSCHARQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}-4-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 3-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}-4-fluorobenzenesulfonamide
• Synonyms: 3-[(2-ethyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]-4-fluorobenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.549698
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.183281
• LogD (pH = 7.4): -0.18596156
• Log P: -0.18324642
• Molar Refractivity: 94.6138 cm^3
• Polarizability: 36.426422 Å^3
• Polar Surface Area: 100.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.66
• LOG S: -2.74
• Polar Surface Area: 100.78 Å^2
• Rotatable Bonds: 3