(3S,4S)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 818400
• Molecular Formular: C14H17N3O3S
• Molecular Mass: 307.36808
• Monoisotopic Mass: 307.09906242
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1nc2n(c1)ccs2
• InChI: InChI=1S/C14H17N3O3S/c1-2-3-9-6-17(7-10(9)13(19)20)12(18)11-8-16-4-5-21-14(16)15-11/h4-5,8-10H,2-3,6-7H2,1H3,(H,19,20)/t9-,10-/m1/s1
• InChIKey: YACIBYWOEZHVCR-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-4-propylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3510485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.33763757
• LogD (pH = 7.4): -1.4104168
• Log P: 1.5156531
• Molar Refractivity: 89.3127 cm^3
• Polarizability: 29.452322 Å^3
• Polar Surface Area: 74.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.06
• LOG S: -3.2
• Polar Surface Area: 74.91 Å^2
• Rotatable Bonds: 4