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

• ChemBase编号: 415889
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCCCC1)CC(C)C)C
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)C1CCCCC1)C)C
• InChI: InChI=1S/C18H31N3O2/c1-14(2)13-21-17(23)19(3)16(22)18(21)9-11-20(12-10-18)15-7-5-4-6-8-15/h14-15H,4-13H2,1-3H3
• InChIKey: GKCTUCGDTDJJBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclohexyl-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-cyclohexyl-3-methyl-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-cyclohexyl-1-isobutyl-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): -1.1485193
• LogD (pH = 7.4): -0.12128104
• Log P: 2.2956586
• 摩尔折射率: 91.0888 cm^3
• 极化性: 35.6418 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: 2.27
• LOG S: -2.81
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2