3-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 457093
• 分子式: C11H12F3N5O3
• 平均质量: 319.2398896
• 单一同位素质量: 319.08922393
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1nc(no1)C(F)(F)F
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1onc(n1)C(F)(F)F)CCNCC2
• InChI: InChI=1S/C11H12F3N5O3/c12-11(13,14)7-16-6(22-18-7)5-19-8(20)10(17-9(19)21)1-3-15-4-2-10/h15H,1-5H2,(H,17,21)
• InChIKey: JYZKNBCBEJWRPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.080729
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4423406
• LogD (pH = 7.4): -2.6430113
• Log P: -1.3026795
• 摩尔折射率: 66.3293 cm^3
• 极化性: 24.334137 Å^3
• 极化表面积: 100.36 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: 6
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.04
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 3