2-hydroxy-N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-phenylpyrrolidin-3-yl]acetamide

• ChemBase编号: 480617
• 分子式: C15H22N2O4S
• 平均质量: 326.41118
• 单一同位素质量: 326.13002819
• SMILES: S(=O)(=O)(CCN1C[C@@H]([C@@H](NC(=O)CO)C1)c1ccccc1)C
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1c1ccccc1)CCS(=O)(=O)C
• InChI: InChI=1S/C15H22N2O4S/c1-22(20,21)8-7-17-9-13(12-5-3-2-4-6-12)14(10-17)16-15(19)11-18/h2-6,13-14,18H,7-11H2,1H3,(H,16,19)/t13-,14+/m1/s1
• InChIKey: BLFQIQHDMZTNSP-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-phenylpyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-hydroxy-N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-phenylpyrrolidin-3-yl]acetamide
• 别名: 2-hydroxy-N-{(3R*,4S*)-1-[2-(methylsulfonyl)ethyl]-4-phenyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.372123
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2287676
• LogD (pH = 7.4): -1.3975117
• Log P: -1.3641939
• 摩尔折射率: 84.2293 cm^3
• 极化性: 33.73394 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.05
• LOG S: -2.85
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6