2-[(3S,4R)-3-acetamido-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 727427
• Molecular Formular: C15H18N4O3S
• Molecular Mass: 334.39342
• Monoisotopic Mass: 334.10996146
• SMILES: c1(nc(cs1)C(=O)N)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)c1scc(n1)C(=O)N
• InChI: InChI=1S/C15H18N4O3S/c1-8-3-4-13(22-8)10-5-19(6-11(10)17-9(2)20)15-18-12(7-23-15)14(16)21/h3-4,7,10-11H,5-6H2,1-2H3,(H2,16,21)(H,17,20)/t10-,11-/m1/s1
• InChIKey: IVQZULNUXLHTPL-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4R)-3-acetamido-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-[(3S,4R)-3-acetamido-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-[(3S*,4R*)-3-(acetylamino)-4-(5-methyl-2-furyl)-1-pyrrolidinyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.075397
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6089937
• LogD (pH = 7.4): 0.60899496
• Log P: 0.6089949
• Molar Refractivity: 85.6801 cm^3
• Polarizability: 31.971666 Å^3
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.47
• LOG S: -2.55
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 4