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

• ChemBase ID: 436812
• Molecular Formular: C17H18N4O3S
• Molecular Mass: 358.41482
• Monoisotopic Mass: 358.10996146
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)c1nc2n(c1)ccs2
• InChI: InChI=1S/C17H18N4O3S/c1-10-3-4-15(24-10)12-7-21(8-13(12)18-11(2)22)16(23)14-9-20-5-6-25-17(20)19-14/h3-6,9,12-13H,7-8H2,1-2H3,(H,18,22)/t12-,13-/m1/s1
• InChIKey: VAGDXTGIOKZXCP-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.741677
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4252336
• LogD (pH = 7.4): 0.42526492
• Log P: 0.42526534
• Molar Refractivity: 103.8176 cm^3
• Polarizability: 34.679535 Å^3
• Polar Surface Area: 79.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.61
• LOG S: -3.19
• Polar Surface Area: 79.85 Å^2
• Rotatable Bonds: 3