3-methyl-8-(2,4,5-trifluorobenzenesulfonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 386545
• 分子式: C15H17F3N2O4S
• 平均质量: 378.3666896
• 单一同位素质量: 378.08611269
• SMILES: S(=O)(=O)(c1cc(c(cc1F)F)F)N1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)S(=O)(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C15H17F3N2O4S/c1-19-9-15(24-14(19)21)3-2-5-20(6-4-15)25(22,23)13-8-11(17)10(16)7-12(13)18/h7-8H,2-6,9H2,1H3
• InChIKey: MNYKNMRFLJOJHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-(2,4,5-trifluorobenzenesulfonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-(2,4,5-trifluorobenzenesulfonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-[(2,4,5-trifluorophenyl)sulfonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5973326
• LogD (pH = 7.4): 1.5973326
• Log P: 1.5973326
• 摩尔折射率: 82.5696 cm^3
• 极化性: 32.054173 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.99
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 1