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

• ChemBase ID: 481203
• Molecular Formular: C15H15FN4O3S2
• Molecular Mass: 382.4330032
• Monoisotopic Mass: 382.05696058
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CSc1sc(nn1)N)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CSc1nnc(s1)N
• InChI: InChI=1S/C15H15FN4O3S2/c16-9-3-1-8(2-4-9)10-5-20(6-11(10)13(22)23)12(21)7-24-15-19-18-14(17)25-15/h1-4,10-11H,5-7H2,(H2,17,18)(H,22,23)/t10-,11+/m0/s1
• InChIKey: KXHUBRYLBLBLTC-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0244546
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.33706138
• LogD (pH = 7.4): -1.995873
• Log P: 1.1490701
• Molar Refractivity: 94.0528 cm^3
• Polarizability: 34.820663 Å^3
• Polar Surface Area: 109.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.07
• LOG S: -3.76
• Polar Surface Area: 109.41 Å^2
• Rotatable Bonds: 5