(3R,4R)-1-(5-methoxy-2,4-dimethylbenzenesulfonyl)-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 576301
• 分子式: C15H23NO4S
• 平均质量: 313.41242
• 单一同位素质量: 313.13477922
• SMILES: S(=O)(=O)(N1C[C@@]([C@@H](C1)C)(O)C)c1cc(c(cc1C)C)OC
• Canonical SMILES: COc1cc(c(cc1C)C)S(=O)(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C15H23NO4S/c1-10-6-11(2)14(7-13(10)20-5)21(18,19)16-8-12(3)15(4,17)9-16/h6-7,12,17H,8-9H2,1-5H3/t12-,15+/m1/s1
• InChIKey: WQBUCOWOEZYUIH-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(5-methoxy-2,4-dimethylbenzenesulfonyl)-3,4-dimethylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-(5-methoxy-2,4-dimethylbenzenesulfonyl)-3,4-dimethylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-[(5-methoxy-2,4-dimethylphenyl)sulfonyl]-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.335989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9138004
• LogD (pH = 7.4): 1.9138002
• Log P: 1.9138004
• 摩尔折射率: 82.4684 cm^3
• 极化性: 32.61804 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.76
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2