3-[(5-ethylpyridin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 746763
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C15H20N4O2/c1-2-11-3-4-12(17-9-11)10-19-13(20)15(18-14(19)21)5-7-16-8-6-15/h3-4,9,16H,2,5-8,10H2,1H3,(H,18,21)
• InChIKey: NPEDUDDWNIJUFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-ethylpyridin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(5-ethylpyridin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[(5-ethyl-2-pyridinyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.403317
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0749197
• LogD (pH = 7.4): -2.330906
• Log P: -0.03092294
• 摩尔折射率: 77.7147 cm^3
• 极化性: 30.269106 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 0.69
• LOG S: -0.59
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3