(3S,4S)-4-(1H-imidazol-2-yl)-1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 431757
• Molecular Formular: C16H14N4O3S2
• Molecular Mass: 374.43736
• Monoisotopic Mass: 374.05073233
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ncc[nH]1
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)N1C[C@H]([C@@H](C1)c1[nH]ccn1)C(=O)O
• InChI: InChI=1S/C16H14N4O3S2/c21-15(11-8-25-14(19-11)12-2-1-5-24-12)20-6-9(10(7-20)16(22)23)13-17-3-4-18-13/h1-5,8-10H,6-7H2,(H,17,18)(H,22,23)/t9-,10-/m1/s1
• InChIKey: PQBFHEIYWYSTPI-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(1H-imidazol-2-yl)-1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-(1H-imidazol-2-yl)-1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-(1H-imidazol-2-yl)-1-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0440483
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.17550877
• LogD (pH = 7.4): -0.7567634
• Log P: 0.22160807
• Molar Refractivity: 102.2803 cm^3
• Polarizability: 35.439743 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.21
• LOG S: -3.41
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 4