4-{5-[(2S)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase编号: 855184
• 分子式: C17H14N6O2S
• 平均质量: 366.39706
• 单一同位素质量: 366.08989472
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1[C@H](c2nc(no2)c2ccncc2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)c1ccncc1)c1cn2c(n1)scc2
• InChI: InChI=1S/C17H14N6O2S/c24-16(12-10-22-8-9-26-17(22)19-12)23-7-1-2-13(23)15-20-14(21-25-15)11-3-5-18-6-4-11/h3-6,8-10,13H,1-2,7H2/t13-/m0/s1
• InChIKey: LBDGENOOACFQQH-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(2S)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC传统名: 4-{5-[(2S)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• 别名: 6-({(2S)-2-[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}carbonyl)imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8998928
• LogD (pH = 7.4): 1.900464
• Log P: 1.9004713
• 摩尔折射率: 117.1084 cm^3
• 极化性: 35.621166 Å^3
• 极化表面积: 89.42 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: 6
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.34
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 3