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

• ChemBase编号: 427026
• 分子式: C17H31N3O2
• 平均质量: 309.44694
• 单一同位素质量: 309.24162725
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C)CCC(C)C)CC(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)C)CC(C)C)C
• InChI: InChI=1S/C17H31N3O2/c1-13(2)6-9-20-16(22)19(12-14(3)4)15(21)17(20)7-10-18(5)11-8-17/h13-14H,6-12H2,1-5H3
• InChIKey: VIBCVOUCVIVZPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-1-(3-methylbutyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-methyl-1-(3-methylbutyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-8-methyl-1-(3-methylbutyl)-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): -0.8881296
• LogD (pH = 7.4): 0.8290462
• Log P: 2.1073062
• 摩尔折射率: 88.4968 cm^3
• 极化性: 34.527676 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.28
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3