1'-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 651126
• 分子式: C19H18N4O2S
• 平均质量: 366.43682
• 单一同位素质量: 366.11504684
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCC2(C(=O)N(c3c2cccc3)C)CC1
• Canonical SMILES: O=C1N(C)c2c(C31CCN(CC3)C(=O)c1cn3c(n1)scc3)cccc2
• InChI: InChI=1S/C19H18N4O2S/c1-21-15-5-3-2-4-13(15)19(17(21)25)6-8-22(9-7-19)16(24)14-12-23-10-11-26-18(23)20-14/h2-5,10-12H,6-9H2,1H3
• InChIKey: FFRPLQNIDHZHNJ-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-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1-methylspiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-1-methylspiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5651131
• LogD (pH = 7.4): 1.5651442
• Log P: 1.5651445
• 摩尔折射率: 110.3253 cm^3
• 极化性: 37.07376 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.14
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 1