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

• ChemBase编号: 449391
• 分子式: C13H18N4O2S
• 平均质量: 294.37262
• 单一同位素质量: 294.11504684
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1nc(sc1)CC
• Canonical SMILES: CCc1scc(n1)CN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C13H18N4O2S/c1-2-10-15-9(8-20-10)7-17-11(18)13(16-12(17)19)3-5-14-6-4-13/h8,14H,2-7H2,1H3,(H,16,19)
• InChIKey: JTEDPIOPNQGFCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.180955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.286354
• LogD (pH = 7.4): -2.5880177
• Log P: -0.3941459
• 摩尔折射率: 74.5054 cm^3
• 极化性: 29.003004 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: 0.61
• LOG S: -1.87
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3