4-{3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}-1-oxaspiro[4.4]nonan-2-one

• ChemBase编号: 738031
• 分子式: C15H20F3N3O2S
• 平均质量: 363.3984096
• 单一同位素质量: 363.12283256
• SMILES: c1(n(nc(n1)CCSC)CC(F)(F)F)C1C2(OC(=O)C1)CCCC2
• Canonical SMILES: CSCCc1nn(c(n1)C1CC(=O)OC21CCCC2)CC(F)(F)F
• InChI: InChI=1S/C15H20F3N3O2S/c1-24-7-4-11-19-13(21(20-11)9-15(16,17)18)10-8-12(22)23-14(10)5-2-3-6-14/h10H,2-9H2,1H3
• InChIKey: WKGABKSMPWSABT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}-1-oxaspiro[4.4]nonan-2-one
• IUPAC传统名: 4-{5-[2-(methylsulfanyl)ethyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl}-1-oxaspiro[4.4]nonan-2-one
• 别名: 4-[3-[2-(methylthio)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1-oxaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0692756
• LogD (pH = 7.4): 3.0693147
• Log P: 3.0693152
• 摩尔折射率: 95.785 cm^3
• 极化性: 31.844334 Å^3
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.71
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 6