3-{[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl}-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase编号: 555771
• 分子式: C15H20F3N3O3S
• 平均质量: 379.3978096
• 单一同位素质量: 379.11774718
• SMILES: S(=O)(=O)(N1CC(CC1)N(C)C)c1cc(C(=O)NCC(F)(F)F)ccc1
• Canonical SMILES: CN(C1CCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCC(F)(F)F)C
• InChI: InChI=1S/C15H20F3N3O3S/c1-20(2)12-6-7-21(9-12)25(23,24)13-5-3-4-11(8-13)14(22)19-10-15(16,17)18/h3-5,8,12H,6-7,9-10H2,1-2H3,(H,19,22)
• InChIKey: QZIQKMHTGWOLFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl}-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC传统名: 3-[3-(dimethylamino)pyrrolidin-1-ylsulfonyl]-N-(2,2,2-trifluoroethyl)benzamide
• 别名: 3-{[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl}-N-(2,2,2-trifluoroethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.886564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3179641
• LogD (pH = 7.4): 0.42659009
• Log P: 1.0228877
• 摩尔折射率: 88.0202 cm^3
• 极化性: 33.397083 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.55
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5