2-(2,4,5-trifluorobenzenesulfonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 317930
• 分子式: C14H15F3N2O3S
• 平均质量: 348.3407096
• 单一同位素质量: 348.07554801
• SMILES: S(=O)(=O)(c1cc(c(cc1F)F)F)N1CC2(C(=O)NCCC2)CC1
• Canonical SMILES: O=C1NCCCC21CCN(C2)S(=O)(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C14H15F3N2O3S/c15-9-6-11(17)12(7-10(9)16)23(21,22)19-5-3-14(8-19)2-1-4-18-13(14)20/h6-7H,1-5,8H2,(H,18,20)
• InChIKey: WNTLHNBGAUDBKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4,5-trifluorobenzenesulfonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2,4,5-trifluorobenzenesulfonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2,4,5-trifluorophenyl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 11.72225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1829672
• LogD (pH = 7.4): 1.1829492
• Log P: 1.1829675
• 摩尔折射率: 76.3747 cm^3
• 极化性: 29.475077 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.71
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 1