1-ethyl-4-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}piperazine-2,3-dione

• ChemBase ID: 522530
• Molecular Formular: C15H20N4O3S
• Molecular Mass: 336.4093
• Monoisotopic Mass: 336.12561152
• SMILES: C1(=O)C(=O)N(CCN1CC(=O)N1C(c2nccs2)CCC1)CC
• Canonical SMILES: CCN1CCN(C(=O)C1=O)CC(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C15H20N4O3S/c1-2-17-7-8-18(15(22)14(17)21)10-12(20)19-6-3-4-11(19)13-16-5-9-23-13/h5,9,11H,2-4,6-8,10H2,1H3
• InChIKey: UMMOSTLQMRBQJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}piperazine-2,3-dione
• IUPAC Traditional name: 1-ethyl-4-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}piperazine-2,3-dione
• Synonyms: 1-ethyl-4-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}piperazine-2,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.353218
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6052356
• LogD (pH = 7.4): -0.6050727
• Log P: -0.6050706
• Molar Refractivity: 84.5839 cm^3
• Polarizability: 32.49991 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.91
• LOG S: -2.19
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 4