2-(dimethyl-1,3-thiazol-5-yl)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one

• ChemBase编号: 835077
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: c1(CC(=O)N2CCC3(CC2)OCCCC3O)sc(nc1C)C
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)Cc1sc(nc1C)C
• InChI: InChI=1S/C16H24N2O3S/c1-11-13(22-12(2)17-11)10-15(20)18-7-5-16(6-8-18)14(19)4-3-9-21-16/h14,19H,3-10H2,1-2H3
• InChIKey: RYIOOJSMJYQBCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethanone
• 别名: 9-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.04439209
• LogD (pH = 7.4): -0.042535778
• Log P: -0.042511944
• 摩尔折射率: 84.8745 cm^3
• 极化性: 32.999622 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.39
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2