N-{[(2S,4S)-4-fluoro-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}pyrrolidin-2-yl]methyl}propane-1-sulfonamide

• ChemBase ID: 637806
• Molecular Formular: C14H19FN4O3S2
• Molecular Mass: 374.4540632
• Monoisotopic Mass: 374.08826071
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1[C@@H](C[C@@H](C1)F)CNS(=O)(=O)CCC
• Canonical SMILES: CCCS(=O)(=O)NC[C@@H]1C[C@@H](CN1C(=O)c1cn2c(n1)scc2)F
• InChI: InChI=1S/C14H19FN4O3S2/c1-2-5-24(21,22)16-7-11-6-10(15)8-19(11)13(20)12-9-18-3-4-23-14(18)17-12/h3-4,9-11,16H,2,5-8H2,1H3/t10-,11-/m0/s1
• InChIKey: FPGNYMDZTPLSFR-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoro-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}pyrrolidin-2-yl]methyl}propane-1-sulfonamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoro-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}pyrrolidin-2-yl]methyl}propane-1-sulfonamide
• Synonyms: N-{[(2S,4S)-4-fluoro-1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)pyrrolidin-2-yl]methyl}propane-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.53933
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23443839
• LogD (pH = 7.4): 0.2341939
• Log P: 0.23447336
• Molar Refractivity: 99.2402 cm^3
• Polarizability: 34.078323 Å^3
• Polar Surface Area: 83.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.97
• LOG S: -2.76
• Polar Surface Area: 83.78 Å^2
• Rotatable Bonds: 5