1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 833364
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(C(=O)CCc2cnccc2)CCC2(CC1)OCCCC2O
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)CCc1cccnc1
• InChI: InChI=1S/C17H24N2O3/c20-15-4-2-12-22-17(15)7-10-19(11-8-17)16(21)6-5-14-3-1-9-18-13-14/h1,3,9,13,15,20H,2,4-8,10-12H2
• InChIKey: PKECWOWSWRTUAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-(pyridin-3-yl)propan-1-one
• 别名: 9-(3-pyridin-3-ylpropanoyl)-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): 0.046805456
• LogD (pH = 7.4): 0.13739489
• Log P: 0.13871719
• 摩尔折射率: 83.2939 cm^3
• 极化性: 32.60033 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -0.67
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3