N2-[2-(3-methylthiophen-2-yl)ethyl]pyrrolidine-1,2-dicarboxamide

• ChemBase ID: 561004
• Molecular Formular: C13H19N3O2S
• Molecular Mass: 281.37386
• Monoisotopic Mass: 281.11979786
• SMILES: N1(C(=O)N)C(C(=O)NCCc2c(ccs2)C)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)N)NCCc1sccc1C
• InChI: InChI=1S/C13H19N3O2S/c1-9-5-8-19-11(9)4-6-15-12(17)10-3-2-7-16(10)13(14)18/h5,8,10H,2-4,6-7H2,1H3,(H2,14,18)(H,15,17)
• InChIKey: ZDRHWNHVPYESJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[2-(3-methylthiophen-2-yl)ethyl]pyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: N2-[2-(3-methylthiophen-2-yl)ethyl]pyrrolidine-1,2-dicarboxamide
• Synonyms: N~2~-[2-(3-methyl-2-thienyl)ethyl]-1,2-pyrrolidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.188131
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0354259
• LogD (pH = 7.4): 1.0354259
• Log P: 1.0354259
• Molar Refractivity: 74.4349 cm^3
• Polarizability: 28.348642 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.42
• LOG S: -2.51
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4