4-fluoro-3-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 352036
• Molecular Formular: C15H20FN3O3S
• Molecular Mass: 341.4010032
• Monoisotopic Mass: 341.12094074
• SMILES: N1(C(=O)c2cc(S(=O)(=O)N)ccc2F)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C15H20FN3O3S/c1-18-7-10-2-3-11(9-18)19(8-10)15(20)13-6-12(23(17,21)22)4-5-14(13)16/h4-6,10-11H,2-3,7-9H2,1H3,(H2,17,21,22)/t10-,11+/m0/s1
• InChIKey: IXKXZBHGHGDRRX-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-fluoro-3-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzenesulfonamide
• Synonyms: 4-fluoro-3-{[(1S*,5R*)-3-methyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.570566
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2418563
• LogD (pH = 7.4): -0.47090915
• Log P: 0.27284244
• Molar Refractivity: 85.1756 cm^3
• Polarizability: 33.005257 Å^3
• Polar Surface Area: 83.71 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: -0.46
• LOG S: -2.61
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 2