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

• ChemBase编号: 386474
• 分子式: C28H33N3O3
• 平均质量: 459.57992
• 单一同位素质量: 459.25219193
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(C#CC(O)(C)C)cc1)C)CCc1ccccc1
• Canonical SMILES: CN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)C#CC(O)(C)C)CCc1ccccc1
• InChI: InChI=1S/C28H33N3O3/c1-27(2,34)15-13-23-9-11-24(12-10-23)21-30-19-16-28(17-20-30)25(32)31(26(33)29(28)3)18-14-22-7-5-4-6-8-22/h4-12,34H,14,16-21H2,1-3H3
• InChIKey: SJLAQSSNRMHPNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.715977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43622226
• LogD (pH = 7.4): 2.1664212
• Log P: 3.3933382
• 摩尔折射率: 131.8154 cm^3
• 极化性: 51.382526 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: 2.44
• LOG S: -6.66
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 7