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

• ChemBase ID: 432132
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc(c(s1)C)C)Cc1cnccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1cccnc1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C18H22N4O2S/c1-12-13(2)25-16(21-12)5-7-20-18(24)15-8-17(23)22(11-15)10-14-4-3-6-19-9-14/h3-4,6,9,15H,5,7-8,10-11H2,1-2H3,(H,20,24)
• InChIKey: XAUBBIHDCNRCNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.168113
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34348524
• LogD (pH = 7.4): 0.41590455
• Log P: 0.41692895
• Molar Refractivity: 95.9103 cm^3
• Polarizability: 36.772472 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.5
• LOG S: -0.94
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6