1-[4-(1,3-thiazolidine-3-carbonyl)phenyl]pyrrolidin-2-one

• ChemBase ID: 785982
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: N1(C(=O)CCC1)c1ccc(C(=O)N2CSCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCC1=O)N1CCSC1
• InChI: InChI=1S/C14H16N2O2S/c17-13-2-1-7-16(13)12-5-3-11(4-6-12)14(18)15-8-9-19-10-15/h3-6H,1-2,7-10H2
• InChIKey: PGHXEWCSSHETSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1,3-thiazolidine-3-carbonyl)phenyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[4-(1,3-thiazolidine-3-carbonyl)phenyl]pyrrolidin-2-one
• Synonyms: 1-[4-(1,3-thiazolidin-3-ylcarbonyl)phenyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8662189
• LogD (pH = 7.4): 0.866219
• Log P: 0.866219
• Molar Refractivity: 76.1048 cm^3
• Polarizability: 28.866817 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.76
• LOG S: -2.52
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2