(3R,4R)-1-(3,4-dimethoxybenzenesulfonyl)-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 777170
• 分子式: C14H21NO5S
• 平均质量: 315.38524
• 单一同位素质量: 315.11404378
• SMILES: S(=O)(=O)(N1C[C@@]([C@@H](C1)C)(O)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)S(=O)(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C14H21NO5S/c1-10-8-15(9-14(10,2)16)21(17,18)11-5-6-12(19-3)13(7-11)20-4/h5-7,10,16H,8-9H2,1-4H3/t10-,14+/m1/s1
• InChIKey: ZHWIKBLZXHPIOI-YGRLFVJLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.335989
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.72928625
• LogD (pH = 7.4): 0.7292862
• Log P: 0.72928625
• 摩尔折射率: 78.8492 cm^3
• 极化性: 31.644318 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.35
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 3