N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 601540
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc(sc1)CC)Cc1ncccc1
• Canonical SMILES: CCc1scc(n1)CCNC(=O)C1CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C18H22N4O2S/c1-2-16-21-15(12-25-16)6-8-20-18(24)13-9-17(23)22(10-13)11-14-5-3-4-7-19-14/h3-5,7,12-13H,2,6,8-11H2,1H3,(H,20,24)
• InChIKey: PGFNZOWOARVOIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.086903
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5338677
• LogD (pH = 7.4): 0.55282915
• Log P: 0.55307585
• Molar Refractivity: 94.9587 cm^3
• Polarizability: 36.85225 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.03
• LOG S: -1.8
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 7