(3R,4R)-1-(2,4-difluorobenzenesulfonyl)-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 475997
• 分子式: C12H15F2NO3S
• 平均质量: 291.3142064
• 单一同位素质量: 291.07407079
• SMILES: S(=O)(=O)(N1C[C@@]([C@@H](C1)C)(O)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)S(=O)(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C12H15F2NO3S/c1-8-6-15(7-12(8,2)16)19(17,18)11-4-3-9(13)5-10(11)14/h3-5,8,16H,6-7H2,1-2H3/t8-,12+/m1/s1
• InChIKey: XKRBJTTTWCURGV-PELKAZGASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(2,4-difluorobenzenesulfonyl)-3,4-dimethylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-(2,4-difluorobenzenesulfonyl)-3,4-dimethylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-[(2,4-difluorophenyl)sulfonyl]-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.335987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3300327
• LogD (pH = 7.4): 1.3300326
• Log P: 1.3300327
• 摩尔折射率: 66.3556 cm^3
• 极化性: 26.082651 Å^3
• 极化表面积: 57.61 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: 1
• Log P: 1.54
• LOG S: -2.64
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 1