(2S,4R)-4-amino-1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 448757
• Molecular Formular: C13H17N5O2S
• Molecular Mass: 307.37138
• Monoisotopic Mass: 307.11029581
• SMILES: N1(C(=O)Cc2nc3n(c2)ccs3)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)Cc1cn2c(n1)scc2)N
• InChI: InChI=1S/C13H17N5O2S/c1-15-12(20)10-4-8(14)6-18(10)11(19)5-9-7-17-2-3-21-13(17)16-9/h2-3,7-8,10H,4-6,14H2,1H3,(H,15,20)/t8-,10+/m1/s1
• InChIKey: DQGNQLZXHZJRTO-SCZZXKLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-N-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.029272
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.2381377
• LogD (pH = 7.4): -3.0229397
• Log P: -1.28485
• Molar Refractivity: 89.1288 cm^3
• Polarizability: 30.007452 Å^3
• Polar Surface Area: 92.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.26
• LOG S: -2.53
• Polar Surface Area: 92.73 Å^2
• Rotatable Bonds: 3