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

• ChemBase编号: 759269
• 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(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CC(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C19H27NO5/c1-23-15-6-3-5-14(18(15)24-2)13-17(22)20-10-8-19(9-11-20)16(21)7-4-12-25-19/h3,5-6,16,21H,4,7-13H2,1-2H3
• InChIKey: ZYMMFGFTEFPQCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethoxyphenyl)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one
• IUPAC传统名: 2-(2,3-dimethoxyphenyl)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethanone
• 别名: 9-[(2,3-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: 36.71117 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: 1.35
• LOG S: -2.9
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 4