2-(1-ethyl-8-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide

• ChemBase编号: 484977
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(C#CC(O)(C)C)cc1)CC)CC(=O)N
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)C#CC(O)(C)C)CC(=O)N
• InChI: InChI=1S/C23H30N4O4/c1-4-27-21(30)26(16-19(24)28)20(29)23(27)11-13-25(14-12-23)15-18-7-5-17(6-8-18)9-10-22(2,3)31/h5-8,31H,4,11-16H2,1-3H3,(H2,24,28)
• InChIKey: ICOBJDPHKWUDQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethyl-8-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide
• IUPAC传统名: 2-(1-ethyl-8-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide
• 别名: 2-{1-ethyl-8-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.712388
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5152757
• LogD (pH = 7.4): -0.7753507
• Log P: 0.40805262
• 摩尔折射率: 115.1032 cm^3
• 极化性: 44.864845 Å^3
• 极化表面积: 107.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.33
• 极化表面积: 107.18 Å^2
• 可自由旋转的化学键: 6