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

• ChemBase ID: 695307
• Molecular Formular: C15H23N3O2S
• Molecular Mass: 309.42702
• Monoisotopic Mass: 309.15109799
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc(c(s1)C)C)C(C)C
• Canonical SMILES: O=C(C1CN(C(=O)C1)C(C)C)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C15H23N3O2S/c1-9(2)18-8-12(7-14(18)19)15(20)16-6-5-13-17-10(3)11(4)21-13/h9,12H,5-8H2,1-4H3,(H,16,20)
• InChIKey: VNWJREYPNXUOGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1-isopropyl-5-oxopyrrolidine-3-carboxamide
• Synonyms: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-isopropyl-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.490955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68234175
• LogD (pH = 7.4): 0.6834965
• Log P: 0.68351126
• Molar Refractivity: 82.622 cm^3
• Polarizability: 31.770538 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.17
• LOG S: -2.46
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5