N-{[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase ID: 745582
• Molecular Formular: C19H21FN4O2S
• Molecular Mass: 388.4590432
• Monoisotopic Mass: 388.13692515
• SMILES: c1(nc2n(c1)ccs2)C(=O)NC[C@@H]1[C@@H](N([C@@H](C1)CO)C)c1c(F)cccc1
• Canonical SMILES: OC[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)CNC(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C19H21FN4O2S/c1-23-13(11-25)8-12(17(23)14-4-2-3-5-15(14)20)9-21-18(26)16-10-24-6-7-27-19(24)22-16/h2-7,10,12-13,17,25H,8-9,11H2,1H3,(H,21,26)/t12-,13+,17-/m1/s1
• InChIKey: SVVXTNYYYIRXDD-IIYDPXPESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC Traditional name: N-{[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• Synonyms: N-{[(2R*,3R*,5S*)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methyl-3-pyrrolidinyl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.19913
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.78361344
• LogD (pH = 7.4): 0.9741426
• Log P: 1.6344196
• Molar Refractivity: 113.1465 cm^3
• Polarizability: 38.444386 Å^3
• Polar Surface Area: 69.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.11
• LOG S: -4.69
• Polar Surface Area: 69.87 Å^2
• Rotatable Bonds: 5