(2S,4S)-4-amino-1-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 864101
• Molecular Formular: C15H19FN2O3S
• Molecular Mass: 326.3863632
• Monoisotopic Mass: 326.1100417
• SMILES: N1([C@H](C(=O)O)C[C@@H](C1)N)C(=O)CCSCc1ccc(F)cc1
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)O)C(=O)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C15H19FN2O3S/c16-11-3-1-10(2-4-11)9-22-6-5-14(19)18-8-12(17)7-13(18)15(20)21/h1-4,12-13H,5-9,17H2,(H,20,21)/t12-,13-/m0/s1
• InChIKey: FTZGXCIXZQAXGZ-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-amino-1-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-amino-1-{3-[(4-fluorobenzyl)thio]propanoyl}-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4555347
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1860147
• LogD (pH = 7.4): -1.1870532
• Log P: -1.1839213
• Molar Refractivity: 82.565 cm^3
• Polarizability: 32.20979 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.0
• LOG S: -2.43
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 6