4-(3-hydroxypyrrolidine-1-carbonyl)-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide

• ChemBase编号: 448558
• 分子式: C13H15F3N2O4S
• 平均质量: 352.3294096
• 单一同位素质量: 352.07046263
• SMILES: S(=O)(=O)(NCC(F)(F)F)c1ccc(C(=O)N2CC(CC2)O)cc1
• Canonical SMILES: OC1CCN(C1)C(=O)c1ccc(cc1)S(=O)(=O)NCC(F)(F)F
• InChI: InChI=1S/C13H15F3N2O4S/c14-13(15,16)8-17-23(21,22)11-3-1-9(2-4-11)12(20)18-6-5-10(19)7-18/h1-4,10,17,19H,5-8H2
• InChIKey: QXQVXKVGDJLREJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxypyrrolidine-1-carbonyl)-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide
• IUPAC传统名: 4-(3-hydroxypyrrolidine-1-carbonyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
• 别名: 4-[(3-hydroxy-1-pyrrolidinyl)carbonyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.362893
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.31361392
• LogD (pH = 7.4): 0.27460223
• Log P: 0.31414115
• 摩尔折射率: 76.2934 cm^3
• 极化性: 28.98621 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.19
• LOG S: -2.92
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3