4-[3-(pyrrolidine-1-sulfonyl)thiophene-2-carbonyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 402586
• 分子式: C14H17F3N2O4S2
• 平均质量: 398.4209896
• 单一同位素质量: 398.05818369
• SMILES: S(=O)(=O)(c1c(C(=O)N2CC(C(F)(F)F)OCC2)scc1)N1CCCC1
• Canonical SMILES: O=C(c1sccc1S(=O)(=O)N1CCCC1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C14H17F3N2O4S2/c15-14(16,17)11-9-18(6-7-23-11)13(20)12-10(3-8-24-12)25(21,22)19-4-1-2-5-19/h3,8,11H,1-2,4-7,9H2
• InChIKey: JHYHIYRSKWGOPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(pyrrolidine-1-sulfonyl)thiophene-2-carbonyl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[3-(pyrrolidine-1-sulfonyl)thiophene-2-carbonyl]-2-(trifluoromethyl)morpholine
• 别名: 4-{[3-(pyrrolidin-1-ylsulfonyl)-2-thienyl]carbonyl}-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4396628
• LogD (pH = 7.4): 1.4396628
• Log P: 1.4396628
• 摩尔折射率: 85.5068 cm^3
• 极化性: 32.645252 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.87
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3