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

• ChemBase编号: 726400
• 分子式: C19H27NO5
• 平均质量: 349.42138
• 单一同位素质量: 349.18892297
• SMILES: C(=O)(N1CCC2(CC1)OCCCC2O)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1CC(=O)N1CCC2(CC1)OCCCC2O)OC
• InChI: InChI=1S/C19H27NO5/c1-23-15-5-6-16(24-2)14(12-15)13-18(22)20-9-7-19(8-10-20)17(21)4-3-11-25-19/h5-6,12,17,21H,3-4,7-11,13H2,1-2H3
• InChIKey: BKBHWOZLKXKNFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethanone
• 别名: 9-[(2,5-dimethoxyphenyl)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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5964784
• LogD (pH = 7.4): 0.59647834
• Log P: 0.5964784
• 摩尔折射率: 93.7762 cm^3
• 极化性: 36.708782 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.03
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 4