1-tert-butyl-5-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase ID: 829963
• Molecular Formular: C14H21N3O2S
• Molecular Mass: 295.40044
• Monoisotopic Mass: 295.13544793
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nccs1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCc1nccs1
• InChI: InChI=1S/C14H21N3O2S/c1-14(2,3)17-9-10(8-12(17)18)13(19)16-5-4-11-15-6-7-20-11/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,19)
• InChIKey: BJJBMMSTVYPNOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-5-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-tert-butyl-5-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]pyrrolidine-3-carboxamide
• Synonyms: 1-tert-butyl-5-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.6
• LOG S: -1.87
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 0.18647256
• LogD (pH = 7.4): 0.18685208
• Log P: 0.18685693
• Molar Refractivity: 77.6124 cm^3
• Polarizability: 30.09698 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.222592
• H Acceptors: 3
• H Donor: 1