4-fluoro-3-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 396418
• Molecular Formular: C15H18FN3O4S
• Molecular Mass: 355.3845232
• Monoisotopic Mass: 355.10020529
• SMILES: C(=O)(N1[C@H]2CC(=O)N(C[C@@H]1CC2)C)c1cc(S(=O)(=O)N)ccc1F
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2C(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C15H18FN3O4S/c1-18-8-10-3-2-9(6-14(18)20)19(10)15(21)12-7-11(24(17,22)23)4-5-13(12)16/h4-5,7,9-10H,2-3,6,8H2,1H3,(H2,17,22,23)/t9-,10+/m1/s1
• InChIKey: MNLDRABJAGSEMV-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-fluoro-3-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]benzenesulfonamide
• Synonyms: 4-fluoro-3-{[(1S*,6R*)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]carbonyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.548947
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.27085128
• LogD (pH = 7.4): -0.27353665
• Log P: -0.27081683
• Molar Refractivity: 84.6161 cm^3
• Polarizability: 32.78646 Å^3
• Polar Surface Area: 100.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.45
• LOG S: -1.86
• Polar Surface Area: 100.78 Å^2
• Rotatable Bonds: 2