7-methyl-2-(2,3,4-trifluorobenzenesulfonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 615213
• 分子式: C15H17F3N2O3S
• 平均质量: 362.3672896
• 单一同位素质量: 362.09119807
• SMILES: S(=O)(=O)(c1c(c(c(cc1)F)F)F)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)S(=O)(=O)c1ccc(c(c1F)F)F
• InChI: InChI=1S/C15H17F3N2O3S/c1-19-7-2-5-15(14(19)21)6-8-20(9-15)24(22,23)11-4-3-10(16)12(17)13(11)18/h3-4H,2,5-9H2,1H3
• InChIKey: FGVOQEVIAKMDJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-(2,3,4-trifluorobenzenesulfonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-(2,3,4-trifluorobenzenesulfonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[(2,3,4-trifluorophenyl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4066434
• LogD (pH = 7.4): 1.4066435
• Log P: 1.4066435
• 摩尔折射率: 81.2714 cm^3
• 极化性: 31.275661 Å^3
• 极化表面积: 57.69 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: 0
• Log P: 2.03
• LOG S: -3.58
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1