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

• ChemBase ID: 599428
• Molecular Formular: C14H20N4O3S2
• Molecular Mass: 356.4636
• Monoisotopic Mass: 356.09768252
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1C[C@H]([C@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1nc2n(c1)ccs2)C
• InChI: InChI=1S/C14H20N4O3S2/c1-9(2)10-6-18(7-11(10)16-23(3,20)21)13(19)12-8-17-4-5-22-14(17)15-12/h4-5,8-11,16H,6-7H2,1-3H3/t10-,11+/m0/s1
• InChIKey: WWQZCXMIKYWGRW-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-[(3S*,4R*)-1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-4-isopropyl-3-pyrrolidinyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.399278
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.15307203
• LogD (pH = 7.4): 0.1527227
• Log P: 0.15310828
• Molar Refractivity: 99.1394 cm^3
• Polarizability: 34.266254 Å^3
• Polar Surface Area: 83.78 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: 1.21
• LOG S: -2.83
• Polar Surface Area: 83.78 Å^2
• Rotatable Bonds: 3