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

• ChemBase编号: 831882
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C14H21N5O2/c1-2-11-16-7-8-18(11)9-10-19-12(20)14(17-13(19)21)3-5-15-6-4-14/h7-8,15H,2-6,9-10H2,1H3,(H,17,21)
• InChIKey: PIPPDSGIEZOYSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.53355
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.8363795
• LogD (pH = 7.4): -3.3409681
• Log P: -0.8036609
• 摩尔折射率: 77.1471 cm^3
• 极化性: 29.851969 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.15
• LOG S: -2.51
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4