3-[(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}pyrrolidin-3-yl)methyl]benzoic acid

• ChemBase编号: 476476
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H17N3O3S/c22-16(15-11-21-6-7-25-18(21)19-15)20-5-4-13(10-20)8-12-2-1-3-14(9-12)17(23)24/h1-3,6-7,9,11,13H,4-5,8,10H2,(H,23,24)
• InChIKey: KPGWRRQAHOCARQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}pyrrolidin-3-yl)methyl]benzoic acid
• IUPAC传统名: 3-[(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}pyrrolidin-3-yl)methyl]benzoic acid
• 别名: 3-{[1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-3-pyrrolidinyl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.045633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0171973
• LogD (pH = 7.4): -0.64903754
• Log P: 2.4838192
• 摩尔折射率: 105.977 cm^3
• 极化性: 35.272354 Å^3
• 极化表面积: 74.91 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: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.41
• 极化表面积: 74.91 Å^2
• 可自由旋转的化学键: 4