(3R,4R)-3,4-dimethyl-1-(2-phenylmethanesulfonylbenzoyl)pyrrolidin-3-ol

• ChemBase编号: 533771
• 分子式: C20H23NO4S
• 平均质量: 373.46592
• 单一同位素质量: 373.13477922
• SMILES: S(=O)(=O)(c1c(C(=O)N2C[C@@]([C@@H](C2)C)(O)C)cccc1)Cc1ccccc1
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)C(=O)c1ccccc1S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C20H23NO4S/c1-15-12-21(14-20(15,2)23)19(22)17-10-6-7-11-18(17)26(24,25)13-16-8-4-3-5-9-16/h3-11,15,23H,12-14H2,1-2H3/t15-,20+/m1/s1
• InChIKey: HIEMOFQGWJSQQI-QRWLVFNGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3,4-dimethyl-1-(2-phenylmethanesulfonylbenzoyl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3,4-dimethyl-1-(2-phenylmethanesulfonylbenzoyl)pyrrolidin-3-ol
• 别名: (3R*,4R*)-1-[2-(benzylsulfonyl)benzoyl]-3,4-dimethylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.368719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0062091
• LogD (pH = 7.4): 2.0062091
• Log P: 2.0062091
• 摩尔折射率: 101.3765 cm^3
• 极化性: 39.678257 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.32
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 4