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

• ChemBase编号: 376937
• 分子式: C17H14FN3O3S
• 平均质量: 359.3747632
• 单一同位素质量: 359.07399054
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1nc2n(c1)ccs2
• InChI: InChI=1S/C17H14FN3O3S/c18-11-3-1-2-10(6-11)12-7-21(8-13(12)16(23)24)15(22)14-9-20-4-5-25-17(20)19-14/h1-6,9,12-13H,7-8H2,(H,23,24)/t12-,13+/m0/s1
• InChIKey: OTIKLPKCYJIJFT-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2974324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67504394
• LogD (pH = 7.4): -1.0625921
• Log P: 1.9030217
• 摩尔折射率: 100.4221 cm^3
• 极化性: 33.230812 Å^3
• 极化表面积: 74.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.91
• 极化表面积: 74.91 Å^2
• 可自由旋转的化学键: 3