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

• ChemBase编号: 741276
• 分子式: C18H17N3O4S
• 平均质量: 371.41028
• 单一同位素质量: 371.09397704
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1nc2n(c1)ccs2
• InChI: InChI=1S/C18H17N3O4S/c1-25-12-4-2-3-11(7-12)13-8-21(9-14(13)17(23)24)16(22)15-10-20-5-6-26-18(20)19-15/h2-7,10,13-14H,8-9H2,1H3,(H,23,24)/t13-,14+/m0/s1
• InChIKey: GQUUNXFIGCVAQB-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.218924
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30061582
• LogD (pH = 7.4): -1.418703
• Log P: 1.6026485
• 摩尔折射率: 106.6689 cm^3
• 极化性: 36.018524 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.89
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4