(3S,4S)-1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 348874
• Molecular Formular: C17H16N4O3S
• Molecular Mass: 356.39894
• Monoisotopic Mass: 356.09431139
• SMILES: c12nc(CC(=O)N3C[C@H]([C@@H](C3)c3ncccc3)C(=O)O)cn1ccs2
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1)Cc1nc2n(c1)ccs2
• InChI: InChI=1S/C17H16N4O3S/c22-15(7-11-8-20-5-6-25-17(20)19-11)21-9-12(13(10-21)16(23)24)14-3-1-2-4-18-14/h1-6,8,12-13H,7,9-10H2,(H,23,24)/t12-,13-/m1/s1
• InChIKey: SRLKIYAXACWYCQ-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5596588
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.61605555
• LogD (pH = 7.4): -2.2780464
• Log P: -0.2809754
• Molar Refractivity: 101.6253 cm^3
• Polarizability: 34.639305 Å^3
• Polar Surface Area: 87.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.5
• LOG S: -1.78
• Polar Surface Area: 87.8 Å^2
• Rotatable Bonds: 4