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

• ChemBase编号: 539919
• 分子式: C11H16N6O2
• 平均质量: 264.28374
• 单一同位素质量: 264.13347378
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCn1ncnc1
• Canonical SMILES: O=C1NC2(C(=O)N1CCn1ncnc1)CCNCC2
• InChI: InChI=1S/C11H16N6O2/c18-9-11(1-3-12-4-2-11)15-10(19)17(9)6-5-16-8-13-7-14-16/h7-8,12H,1-6H2,(H,15,19)
• InChIKey: QYFGFHMIPCXSGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.161337
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.0311213
• LogD (pH = 7.4): -4.3332286
• Log P: -2.1574247
• 摩尔折射率: 78.3055 cm^3
• 极化性: 25.425865 Å^3
• 极化表面积: 92.15 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: 2
• Log P: -1.41
• LOG S: -1.23
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 3