ethyl 2-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}acetate

• ChemBase编号: 721410
• 分子式: C12H20N2O3
• 平均质量: 240.2988
• 单一同位素质量: 240.14739251
• SMILES: N1C(=O)CC2(C1)CCN(CC(=O)OCC)CC2
• Canonical SMILES: CCOC(=O)CN1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C12H20N2O3/c1-2-17-11(16)8-14-5-3-12(4-6-14)7-10(15)13-9-12/h2-9H2,1H3,(H,13,15)
• InChIKey: DTWYBFVSNSMSPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.344842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.923438
• LogD (pH = 7.4): -0.70846635
• Log P: -0.6128466
• 摩尔折射率: 63.2548 cm^3
• 极化性: 24.909945 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.01
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4