4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 554903
• 分子式: C15H26N6O
• 平均质量: 306.40654
• 单一同位素质量: 306.21680948
• SMILES: c1(ncnn1CC)CN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: CCn1ncnc1CN1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C15H26N6O/c1-3-21-13(17-12-18-21)10-20-9-8-19(2)15(11-20)5-4-14(22)16-7-6-15/h12H,3-11H2,1-2H3,(H,16,22)
• InChIKey: IMRAZXSTYJBAPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.277527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8600616
• LogD (pH = 7.4): -2.1835995
• Log P: -0.77456176
• 摩尔折射率: 97.518 cm^3
• 极化性: 32.9293 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: -1.12
• LOG S: -1.79
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3