8-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane

• ChemBase编号: 586028
• 分子式: C14H25N5
• 平均质量: 263.3818
• 单一同位素质量: 263.21099583
• SMILES: c1(ncnn1CC)CN1CCC2(CN(CC2)C)CC1
• Canonical SMILES: CCn1ncnc1CN1CCC2(CC1)CCN(C2)C
• InChI: InChI=1S/C14H25N5/c1-3-19-13(15-12-16-19)10-18-8-5-14(6-9-18)4-7-17(2)11-14/h12H,3-11H2,1-2H3
• InChIKey: LASSYMWYKGVLFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.779036
• LogD (pH = 7.4): -2.0988722
• Log P: 0.47783226
• 摩尔折射率: 89.6894 cm^3
• 极化性: 29.86457 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.59
• LOG S: -0.62
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3