(3S,4R)-1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 756073
• Molecular Formular: C16H17N3O3S2
• Molecular Mass: 363.45448
• Monoisotopic Mass: 363.07113342
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CSc1sc(nn1)C)c1ccccc1)C(=O)O
• Canonical SMILES: Cc1nnc(s1)SCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C16H17N3O3S2/c1-10-17-18-16(24-10)23-9-14(20)19-7-12(13(8-19)15(21)22)11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3,(H,21,22)/t12-,13+/m0/s1
• InChIKey: KZSMILTZRXYJCJ-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}-4-phenylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.011768
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.22425029
• LogD (pH = 7.4): -1.8782732
• Log P: 1.2741089
• Molar Refractivity: 94.1034 cm^3
• Polarizability: 35.64218 Å^3
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.53
• LOG S: -4.01
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 5