1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethan-1-one

• ChemBase编号: 638655
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c12=NCCn1c(CC(=O)N1CCC3(c4c(CC3O)cccc4)CC1)cs2
• Canonical SMILES: O=C(N1CCC2(CC1)C(O)Cc1c2cccc1)Cc1csc2=NCCn12
• InChI: InChI=1S/C20H23N3O2S/c24-17-11-14-3-1-2-4-16(14)20(17)5-8-22(9-6-20)18(25)12-15-13-26-19-21-7-10-23(15)19/h1-4,13,17,24H,5-12H2
• InChIKey: SHFMOMYXYXGUIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethan-1-one
• IUPAC传统名: 1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethanone
• 别名: 1'-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylacetyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.484297
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34833235
• LogD (pH = 7.4): 0.96291316
• Log P: 0.9807558
• 摩尔折射率: 104.6963 cm^3
• 极化性: 39.65578 Å^3
• 极化表面积: 56.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.38
• 极化表面积: 56.14 Å^2
• 可自由旋转的化学键: 2