9-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 568860
• 分子式: C14H24N6O
• 平均质量: 292.37996
• 单一同位素质量: 292.20115942
• SMILES: c1(ncnn1CC)CN1CCC2(C(=O)NCCN2C)CC1
• Canonical SMILES: CCn1ncnc1CN1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C14H24N6O/c1-3-20-12(16-11-17-20)10-19-7-4-14(5-8-19)13(21)15-6-9-18(14)2/h11H,3-10H2,1-2H3,(H,15,21)
• InChIKey: NAGHPTBMJUOVJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.799726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0216796
• LogD (pH = 7.4): -1.2863544
• Log P: -0.9358975
• 摩尔折射率: 93.0792 cm^3
• 极化性: 31.092619 Å^3
• 极化表面积: 66.29 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: 5
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.0
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3