8-(2,2-dimethylpropyl)-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 620438
• 分子式: C15H27N3O2
• 平均质量: 281.39378
• 单一同位素质量: 281.21032712
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)CC)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)CC(C)(C)C)C
• InChI: InChI=1S/C15H27N3O2/c1-6-18-13(20)16(5)12(19)15(18)7-9-17(10-8-15)11-14(2,3)4/h6-11H2,1-5H3
• InChIKey: MBZUUXJKPRQKQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,2-dimethylpropyl)-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,2-dimethylpropyl)-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,2-dimethylpropyl)-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1204898
• LogD (pH = 7.4): -0.7469209
• Log P: 1.2311969
• 摩尔折射率: 79.2213 cm^3
• 极化性: 30.849308 Å^3
• 极化表面积: 43.86 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: 1.25
• LOG S: -1.61
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2