7-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 644674
• Molecular Formular: C16H14FN3O2S
• Molecular Mass: 331.3646632
• Monoisotopic Mass: 331.07907592
• SMILES: c1(nc(cs1)c1ccc(cc1)F)N1CC2(C(=O)NC(=O)C2)CC1
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)c1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C16H14FN3O2S/c17-11-3-1-10(2-4-11)12-8-23-15(18-12)20-6-5-16(9-20)7-13(21)19-14(16)22/h1-4,8H,5-7,9H2,(H,19,21,22)
• InChIKey: PYLIWGRXELBKKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110264
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4697187
• LogD (pH = 7.4): 2.469074
• Log P: 2.469912
• Molar Refractivity: 83.2876 cm^3
• Polarizability: 32.603474 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.18
• LOG S: -4.14
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2