1'-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 776364
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCC2(c3c(CC2O)cccc3)CC1
• Canonical SMILES: OC1Cc2c(C31CCN(CC3)C(=O)c1cn3c(n1)scc3)cccc2
• InChI: InChI=1S/C19H19N3O2S/c23-16-11-13-3-1-2-4-14(13)19(16)5-7-21(8-6-19)17(24)15-12-22-9-10-25-18(22)20-15/h1-4,9-10,12,16,23H,5-8,11H2
• InChIKey: NMYAPVOZXMARGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: 1'-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: 1'-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.484296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8671827
• LogD (pH = 7.4): 1.8672138
• Log P: 1.8672142
• 摩尔折射率: 108.0274 cm^3
• 极化性: 36.403107 Å^3
• 极化表面积: 57.84 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: 1
• Log P: 2.81
• LOG S: -4.18
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 1