2,2-dimethylpropyl 3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate

• ChemBase编号: 770008
• 分子式: C14H24N2O3
• 平均质量: 268.35196
• 单一同位素质量: 268.17869264
• SMILES: C(=O)(N1CCC2(CC(=O)NC2)CC1)OCC(C)(C)C
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)OCC(C)(C)C
• InChI: InChI=1S/C14H24N2O3/c1-13(2,3)10-19-12(18)16-6-4-14(5-7-16)8-11(17)15-9-14/h4-10H2,1-3H3,(H,15,17)
• InChIKey: ONBMJYSPUZOIGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethylpropyl 3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
• IUPAC传统名: 2,2-dimethylpropyl 3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
• 别名: 2,2-dimethylpropyl 3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate

理论计算性质

JChem

• Acid pKa: 14.1131115
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8749575
• LogD (pH = 7.4): 0.8749575
• Log P: 0.87495756
• 摩尔折射率: 71.6896 cm^3
• 极化性: 28.19876 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.15
• LOG S: -2.14
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3