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

• ChemBase编号: 834738
• 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)CCn1c(nnc1)C
• Canonical SMILES: O=C1N(CCn2cnnc2C)C(=O)C2(N1CCc1ccccc1)CCNCC2
• InChI: InChI=1S/C20H26N6O2/c1-16-23-22-15-24(16)13-14-25-18(27)20(8-10-21-11-9-20)26(19(25)28)12-7-17-5-3-2-4-6-17/h2-6,15,21H,7-14H2,1H3
• InChIKey: XSLFWHNPYBHAIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]-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): -3.2687547
• LogD (pH = 7.4): -2.5698943
• Log P: -0.048288688
• 摩尔折射率: 107.0007 cm^3
• 极化性: 40.38242 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.71
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6