3-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 668126
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CCc1ccccc1)Cc1nc(nn1C)C
• Canonical SMILES: O=C1N(Cc2nc(nn2C)C)C(=O)C2(N1CCc1ccccc1)CCNCC2
• InChI: InChI=1S/C20H26N6O2/c1-15-22-17(24(2)23-15)14-25-18(27)20(9-11-21-12-10-20)26(19(25)28)13-8-16-6-4-3-5-7-16/h3-7,21H,8-14H2,1-2H3
• InChIKey: GCQSMBFNGVRFMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3927145
• LogD (pH = 7.4): -1.5967747
• Log P: 0.9462589
• 摩尔折射率: 117.0448 cm^3
• 极化性: 40.29175 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.93
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5