2-{[1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]formamido}-N-(1,3-thiazol-2-yl)acetamide

• ChemBase ID: 770469
• Molecular Formular: C14H20N4O3S
• Molecular Mass: 324.3986
• Monoisotopic Mass: 324.12561152
• SMILES: N1(C(=O)CC(C(=O)NCC(=O)Nc2nccs2)C1)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)NCC(=O)Nc1nccs1)C
• InChI: InChI=1S/C14H20N4O3S/c1-9(2)7-18-8-10(5-12(18)20)13(21)16-6-11(19)17-14-15-3-4-22-14/h3-4,9-10H,5-8H2,1-2H3,(H,16,21)(H,15,17,19)
• InChIKey: KRNYQDZLXOTYNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]formamido}-N-(1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-{[1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]formamido}-N-(1,3-thiazol-2-yl)acetamide
• Synonyms: 1-isobutyl-5-oxo-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.605134
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.06092097
• LogD (pH = 7.4): -0.061173566
• Log P: -0.06091664
• Molar Refractivity: 82.7472 cm^3
• Polarizability: 31.383274 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.75
• LOG S: -3.06
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 6