1'-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1-methyl-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 434116
• 分子式: C19H18N4O2S
• 平均质量: 366.43682
• 单一同位素质量: 366.11504684
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)c1nc3n(c1)ccs3)CCC2
• Canonical SMILES: O=C1N(C)c2c(C31CCCN(C3)C(=O)c1cn3c(n1)scc3)cccc2
• InChI: InChI=1S/C19H18N4O2S/c1-21-15-6-3-2-5-13(15)19(17(21)25)7-4-8-23(12-19)16(24)14-11-22-9-10-26-18(22)20-14/h2-3,5-6,9-11H,4,7-8,12H2,1H3
• InChIKey: IDQRWEDUMSYPNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1-methyl-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1-methylspiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-1-methylspiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• LogD (pH = 5.5): 1.7210206
• LogD (pH = 7.4): 1.7210516
• Log P: 1.721052
• 摩尔折射率: 110.1713 cm^3
• 极化性: 37.07359 Å^3
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0

Provided by Chembridge

• Log P: 2.72
• LOG S: -4.2
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 0