methyl (2S,4R)-4-hydroxy-1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}pyrrolidine-2-carboxylate

• ChemBase ID: 699719
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: c1(c(n2c(n1)scc2)CN1[C@H](C(=O)OC)C[C@H](C1)O)C(=O)N1CCCC1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1c(nc2n1ccs2)C(=O)N1CCCC1)O
• InChI: InChI=1S/C17H22N4O4S/c1-25-16(24)12-8-11(22)9-20(12)10-13-14(15(23)19-4-2-3-5-19)18-17-21(13)6-7-26-17/h6-7,11-12,22H,2-5,8-10H2,1H3/t11-,12+/m1/s1
• InChIKey: WXPFSKFBBQCJIT-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-hydroxy-1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-hydroxy-1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}pyrrolidine-2-carboxylate
• Synonyms: methyl (4R)-4-hydroxy-1-{[6-(pyrrolidin-1-ylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8138685
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.24452673
• LogD (pH = 7.4): -0.16292383
• Log P: -0.16177765
• Molar Refractivity: 107.4313 cm^3
• Polarizability: 36.658234 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.15
• LOG S: -3.14
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 5