1-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 602156
• Molecular Formular: C11H15N3O3S2
• Molecular Mass: 301.3851
• Monoisotopic Mass: 301.05548336
• SMILES: s1c(nnc1C)SCCCN1C(=O)CC(C(=O)O)C1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)CCCSc1nnc(s1)C
• InChI: InChI=1S/C11H15N3O3S2/c1-7-12-13-11(19-7)18-4-2-3-14-6-8(10(16)17)5-9(14)15/h8H,2-6H2,1H3,(H,16,17)
• InChIKey: ICNVPABDUJHGTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-5-oxopyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0183573
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5008432
• LogD (pH = 7.4): -3.1573513
• Log P: -0.008800655
• Molar Refractivity: 74.2482 cm^3
• Polarizability: 27.98049 Å^3
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.73
• LOG S: -2.02
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 6