2-ethyl-8-[2-(pyridin-3-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 826486
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)Cc1cnccc1)CC2)CC
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)Cc1cccnc1
• InChI: InChI=1S/C17H23N3O2/c1-2-19-13-17(11-16(19)22)5-8-20(9-6-17)15(21)10-14-4-3-7-18-12-14/h3-4,7,12H,2,5-6,8-11,13H2,1H3
• InChIKey: SUPMONQBKSHIOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[2-(pyridin-3-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-[2-(pyridin-3-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-(3-pyridinylacetyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2505204
• LogD (pH = 7.4): -0.17063303
• Log P: -0.16948617
• 摩尔折射率: 84.134 cm^3
• 极化性: 32.490944 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 0.45
• LOG S: -0.48
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3