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

• ChemBase ID: 579461
• Molecular Formular: C12H12FN3O2
• Molecular Mass: 249.2409832
• Monoisotopic Mass: 249.09135486
• SMILES: C12(C(=O)NC(=O)C1)CN(c1c(F)cncc1)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)c1ccncc1F
• InChI: InChI=1S/C12H12FN3O2/c13-8-6-14-3-1-9(8)16-4-2-12(7-16)5-10(17)15-11(12)18/h1,3,6H,2,4-5,7H2,(H,15,17,18)
• InChIKey: UMUWAVSLPWHKNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.860416
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7994115
• LogD (pH = 7.4): -0.15956233
• Log P: -0.12387877
• Molar Refractivity: 61.6848 cm^3
• Polarizability: 23.073338 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.08
• LOG S: -2.55
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 1