2-{3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-N,N-dimethylacetamide

• ChemBase编号: 839658
• 分子式: C13H23N3O3
• 平均质量: 269.34002
• 单一同位素质量: 269.17394161
• SMILES: C1(=O)N(CC2(O1)CCN(CC(=O)N(C)C)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)CC(=O)N(C)C
• InChI: InChI=1S/C13H23N3O3/c1-4-16-10-13(19-12(16)18)5-7-15(8-6-13)9-11(17)14(2)3/h4-10H2,1-3H3
• InChIKey: KJMRHQJRNBUHHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-N,N-dimethylacetamide
• IUPAC传统名: 2-{3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}-N,N-dimethylacetamide
• 别名: 2-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5640604
• LogD (pH = 7.4): -0.99002767
• Log P: -0.7093944
• 摩尔折射率: 71.7034 cm^3
• 极化性: 27.89546 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 0.27
• LOG S: -2.71
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3