N-[(3S,4R)-1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 361933
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: c12nc(CC(=O)N3C[C@@H](c4oc(cc4)C)[C@@H](C3)NC(=O)C)cn1ccs2
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)Cc1nc2n(c1)ccs2
• InChI: InChI=1S/C18H20N4O3S/c1-11-3-4-16(25-11)14-9-22(10-15(14)19-12(2)23)17(24)7-13-8-21-5-6-26-18(21)20-13/h3-6,8,14-15H,7,9-10H2,1-2H3,(H,19,23)/t14-,15-/m1/s1
• InChIKey: PVPHKPNSJDIOEG-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-4-(5-methyl-2-furyl)pyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.83676
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3918764
• LogD (pH = 7.4): 0.40525737
• Log P: 0.40543073
• Molar Refractivity: 107.869 cm^3
• Polarizability: 36.701893 Å^3
• Polar Surface Area: 79.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.21
• LOG S: -3.8
• Polar Surface Area: 79.85 Å^2
• Rotatable Bonds: 4