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

• ChemBase编号: 487008
• 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)C(CC)C)C)CC(C)C
• Canonical SMILES: CCC(N1CCC2(CC1)N(C)C(=O)N(C2=O)CC(C)C)C
• InChI: InChI=1S/C16H29N3O2/c1-6-13(4)18-9-7-16(8-10-18)14(20)19(11-12(2)3)15(21)17(16)5/h12-13H,6-11H2,1-5H3
• InChIKey: CTTDYGXCQIAJLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(butan-2-yl)-1-methyl-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-3-(2-methylpropyl)-8-(sec-butyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-sec-butyl-3-isobutyl-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): -1.5958942
• LogD (pH = 7.4): -0.32025892
• Log P: 1.7922935
• 摩尔折射率: 83.766 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.86
• LOG S: -1.87
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2