N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 679418
• Molecular Formular: C15H23N3O2S
• Molecular Mass: 309.42702
• Monoisotopic Mass: 309.15109799
• SMILES: N1(C(=O)CC(C(=O)NCc2nc(cs2)CC)C1)CC(C)C
• Canonical SMILES: CCc1csc(n1)CNC(=O)C1CC(=O)N(C1)CC(C)C
• InChI: InChI=1S/C15H23N3O2S/c1-4-12-9-21-13(17-12)6-16-15(20)11-5-14(19)18(8-11)7-10(2)3/h9-11H,4-8H2,1-3H3,(H,16,20)
• InChIKey: LRWKVXKPHONEJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• Synonyms: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-isobutyl-5-oxopyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.521993
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.97196853
• LogD (pH = 7.4): 0.97209185
• Log P: 0.97209376
• Molar Refractivity: 82.07 cm^3
• Polarizability: 31.848122 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.23
• LOG S: -3.36
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6