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

• ChemBase编号: 364269
• 分子式: C16H29N3O2
• 平均质量: 295.42036
• 单一同位素质量: 295.22597718
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)C)C(C)C
• Canonical SMILES: CC(N1C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)C)C
• InChI: InChI=1S/C16H29N3O2/c1-12(2)19-13(20)16(17(6)14(19)21)7-9-18(10-8-16)11-15(3,4)5/h12H,7-11H2,1-6H3
• InChIKey: ULQHQOXCOMGZDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,2-dimethylpropyl)-1-methyl-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,2-dimethylpropyl)-3-isopropyl-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,2-dimethylpropyl)-3-isopropyl-1-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): -1.7224447
• LogD (pH = 7.4): -0.39471626
• Log P: 1.647772
• 摩尔折射率: 83.6401 cm^3
• 极化性: 32.688103 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: 1.56
• LOG S: -2.14
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2