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

• ChemBase编号: 792077
• 分子式: C18H23NO6
• 平均质量: 349.37832
• 单一同位素质量: 349.15253746
• SMILES: N1(C(=O)COc2cc3c(OCO3)cc2)CCC2(CC1)OCCCC2O
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H23NO6/c20-16-2-1-9-25-18(16)5-7-19(8-6-18)17(21)11-22-13-3-4-14-15(10-13)24-12-23-14/h3-4,10,16,20H,1-2,5-9,11-12H2
• InChIKey: IKLKACNVJKIRGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.985148
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.21761818
• LogD (pH = 7.4): 0.21761806
• Log P: 0.21761818
• 摩尔折射率: 87.8569 cm^3
• 极化性: 34.872673 Å^3
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.69
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 3