(3R,4R)-1-(3-chloro-4-fluorobenzenesulfonyl)-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 794475
• 分子式: C12H15ClFNO3S
• 平均质量: 307.7688032
• 单一同位素质量: 307.04452025
• SMILES: S(=O)(=O)(N1C[C@@]([C@@H](C1)C)(O)C)c1cc(c(cc1)F)Cl
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)S(=O)(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C12H15ClFNO3S/c1-8-6-15(7-12(8,2)16)19(17,18)9-3-4-11(14)10(13)5-9/h3-5,8,16H,6-7H2,1-2H3/t8-,12+/m1/s1
• InChIKey: RZKAMHDWZVPQKV-PELKAZGASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.335989
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7913754
• LogD (pH = 7.4): 1.7913754
• Log P: 1.7913754
• 摩尔折射率: 70.944 cm^3
• 极化性: 28.267422 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: 2.77
• LOG S: -3.81
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 1