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

• ChemBase编号: 373421
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC=C(C)C)CC(C)C)C
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)CC=C(C)C)C)C
• InChI: InChI=1S/C17H29N3O2/c1-13(2)6-9-19-10-7-17(8-11-19)15(21)18(5)16(22)20(17)12-14(3)4/h6,14H,7-12H2,1-5H3
• InChIKey: KZVMIVNKSSUHJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-(3-methylbut-2-en-1-yl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-methyl-8-(3-methylbut-2-en-1-yl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-3-methyl-8-(3-methyl-2-buten-1-yl)-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): -1.1586913
• LogD (pH = 7.4): 0.5503899
• Log P: 1.8576342
• 摩尔折射率: 89.1928 cm^3
• 极化性: 34.285114 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: 2.03
• LOG S: -2.0
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3