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

• ChemBase编号: 472666
• 分子式: C19H25NO5
• 平均质量: 347.4055
• 单一同位素质量: 347.17327291
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)CCC2(CC1)OCCCC2O
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H25NO5/c21-17-2-1-11-25-19(17)7-9-20(10-8-19)18(22)6-4-14-3-5-15-16(12-14)24-13-23-15/h3,5,12,17,21H,1-2,4,6-11,13H2
• InChIKey: XJOFNYXMMYSCND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}propan-1-one
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}propan-1-one
• 别名: 9-[3-(1,3-benzodioxol-5-yl)propanoyl]-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): 0.97962296
• LogD (pH = 7.4): 0.97962296
• Log P: 0.9796231
• 摩尔折射率: 91.2177 cm^3
• 极化性: 35.990303 Å^3
• 极化表面积: 68.23 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: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.43
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 3