4-fluoro-3-({6-oxo-2,7-diazaspiro[4.5]decan-2-yl}sulfonyl)benzoic acid

• ChemBase ID: 735615
• Molecular Formular: C15H17FN2O5S
• Molecular Mass: 356.3692832
• Monoisotopic Mass: 356.08422087
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1F)N1CC2(C(=O)NCCC2)CC1
• Canonical SMILES: O=C1NCCCC21CCN(C2)S(=O)(=O)c1cc(ccc1F)C(=O)O
• InChI: InChI=1S/C15H17FN2O5S/c16-11-3-2-10(13(19)20)8-12(11)24(22,23)18-7-5-15(9-18)4-1-6-17-14(15)21/h2-3,8H,1,4-7,9H2,(H,17,21)(H,19,20)
• InChIKey: OSFVPAZIIWYLEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-({6-oxo-2,7-diazaspiro[4.5]decan-2-yl}sulfonyl)benzoic acid
• IUPAC Traditional name: 4-fluoro-3-{6-oxo-2,7-diazaspiro[4.5]decan-2-ylsulfonyl}benzoic acid
• Synonyms: 4-fluoro-3-[(6-oxo-2,7-diazaspiro[4.5]dec-2-yl)sulfonyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9148438
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0362477
• LogD (pH = 7.4): -2.6507154
• Log P: 0.5551465
• Molar Refractivity: 83.1981 cm^3
• Polarizability: 32.318478 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.59
• LOG S: -2.3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 2