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

• ChemBase编号: 631975
• 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)C(C)C)C)CC(C)C
• Canonical SMILES: CC(CN1C(=O)N(C2(C1=O)CCN(CC2)C(C)C)C)C
• InChI: InChI=1S/C15H27N3O2/c1-11(2)10-18-13(19)15(16(5)14(18)20)6-8-17(9-7-15)12(3)4/h11-12H,6-10H2,1-5H3
• InChIKey: GIOGYUWMYBYRCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-8-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-isopropyl-1-methyl-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-8-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): -2.0238147
• LogD (pH = 7.4): -0.54129547
• Log P: 1.2697711
• 摩尔折射率: 79.242 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: 1.16
• LOG S: -1.67
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1