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

• ChemBase编号: 748225
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)O)CCc1ccccc1)CC(C)C
• Canonical SMILES: CC(CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)O)CCc1ccccc1)C
• InChI: InChI=1S/C26H33N3O3/c1-20(2)18-28-24(31)26(29(25(28)32)15-12-21-6-4-3-5-7-21)13-16-27(17-14-26)19-22-8-10-23(30)11-9-22/h3-11,20,30H,12-19H2,1-2H3
• InChIKey: QKRQNVIKBYPKOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(4-hydroxybenzyl)-3-isobutyl-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.534424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0704749
• LogD (pH = 7.4): 2.8210454
• Log P: 3.694637
• 摩尔折射率: 126.0357 cm^3
• 极化性: 48.791706 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.75
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6