3-{[1-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase编号: 409767
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c12=NCCn1c(CC(=O)N1CC(Cc3cc(C(=O)O)ccc3)CC1)cs2
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)O)Cc1csc2=NCCn12
• InChI: InChI=1S/C19H21N3O3S/c23-17(10-16-12-26-19-20-5-7-22(16)19)21-6-4-14(11-21)8-13-2-1-3-15(9-13)18(24)25/h1-3,9,12,14H,4-8,10-11H2,(H,24,25)
• InChIKey: RGCDBLWJXXQPEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC传统名: 3-{[1-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)pyrrolidin-3-yl]methyl}benzoic acid
• 别名: 3-{[1-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylacetyl)pyrrolidin-3-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0401974
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.008064847
• LogD (pH = 7.4): -1.1926999
• Log P: 0.038605068
• 摩尔折射率: 102.6459 cm^3
• 极化性: 38.50549 Å^3
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.61
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 5