(3R,4R)-1-(3-fluoro-4-methylbenzenesulfonyl)-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 586738
• 分子式: C13H18FNO3S
• 平均质量: 287.3503232
• 单一同位素质量: 287.09914266
• SMILES: S(=O)(=O)(N1C[C@@]([C@@H](C1)C)(O)C)c1cc(c(cc1)C)F
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)S(=O)(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C13H18FNO3S/c1-9-4-5-11(6-12(9)14)19(17,18)15-7-10(2)13(3,16)8-15/h4-6,10,16H,7-8H2,1-3H3/t10-,13+/m1/s1
• InChIKey: OJZCBBPFGOMBLK-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(3-fluoro-4-methylbenzenesulfonyl)-3,4-dimethylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-(3-fluoro-4-methylbenzenesulfonyl)-3,4-dimethylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-[(3-fluoro-4-methylphenyl)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): 1.7007521
• LogD (pH = 7.4): 1.700752
• Log P: 1.7007521
• 摩尔折射率: 71.1804 cm^3
• 极化性: 28.047195 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: 2.26
• LOG S: -3.23
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 1