methyl (2S,4R)-1-methyl-4-{6-methylimidazo[2,1-b][1,3]thiazole-5-amido}pyrrolidine-2-carboxylate

• ChemBase ID: 533714
• Molecular Formular: C14H18N4O3S
• Molecular Mass: 322.38272
• Monoisotopic Mass: 322.10996146
• SMILES: c1(n2c(nc1C)scc2)C(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C14H18N4O3S/c1-8-11(18-4-5-22-14(18)15-8)12(19)16-9-6-10(13(20)21-3)17(2)7-9/h4-5,9-10H,6-7H2,1-3H3,(H,16,19)/t9-,10+/m1/s1
• InChIKey: ZQTLEFQPZCXTLN-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-methyl-4-{6-methylimidazo[2,1-b][1,3]thiazole-5-amido}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-methyl-4-{6-methylimidazo[2,1-b][1,3]thiazole-5-amido}pyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-1-methyl-4-{[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]amino}pyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.862599
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6844274
• LogD (pH = 7.4): -0.2867528
• Log P: -0.27838156
• Molar Refractivity: 93.1412 cm^3
• Polarizability: 31.147806 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.28
• LOG S: -2.65
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4