2,2-dimethylpropyl 7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxylate

• ChemBase编号: 450741
• 分子式: C15H26N2O3
• 平均质量: 282.37854
• 单一同位素质量: 282.1943427
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)OCC(C)(C)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)OCC(C)(C)C
• InChI: InChI=1S/C15H26N2O3/c1-14(2,3)11-20-13(19)17-9-7-15(10-17)6-5-8-16(4)12(15)18/h5-11H2,1-4H3
• InChIKey: GPVAUPDCKOTMCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethylpropyl 7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxylate
• IUPAC传统名: 2,2-dimethylpropyl 7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxylate
• 别名: 2,2-dimethylpropyl 7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6105678
• LogD (pH = 7.4): 1.610568
• Log P: 1.610568
• 摩尔折射率: 76.6381 cm^3
• 极化性: 30.03304 Å^3
• 极化表面积: 49.85 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: 1.66
• LOG S: -2.68
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3