3-[2-(dimethylamino)ethyl]-1-ethyl-8-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 748183
• 分子式: C25H36N4O3
• 平均质量: 440.57834
• 单一同位素质量: 440.27874103
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(C#CC(O)(C)C)cc1)CC)CCN(C)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)C#CC(O)(C)C)CCN(C)C
• InChI: InChI=1S/C25H36N4O3/c1-6-29-23(31)28(18-17-26(4)5)22(30)25(29)13-15-27(16-14-25)19-21-9-7-20(8-10-21)11-12-24(2,3)32/h7-10,32H,6,13-19H2,1-5H3
• InChIKey: IWHJSVMPIMARSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.71598
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.061476
• LogD (pH = 7.4): -0.57433426
• Log P: 1.7556565
• 摩尔折射率: 125.2155 cm^3
• 极化性: 48.839226 Å^3
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -4.07
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 6