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

• ChemBase编号: 581811
• 分子式: C16H24N2O5S
• 平均质量: 356.43716
• 单一同位素质量: 356.14059288
• SMILES: S(=O)(=O)(CCN1C[C@@H]([C@@H](NC(=O)CO)C1)c1ccc(cc1)OC)C
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1c1ccc(cc1)OC)CCS(=O)(=O)C
• InChI: InChI=1S/C16H24N2O5S/c1-23-13-5-3-12(4-6-13)14-9-18(7-8-24(2,21)22)10-15(14)17-16(20)11-19/h3-6,14-15,19H,7-11H2,1-2H3,(H,17,20)/t14-,15+/m1/s1
• InChIKey: ZVHAVXGTQVZDBM-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.293814
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.278113
• LogD (pH = 7.4): -1.5468925
• Log P: -1.5218651
• 摩尔折射率: 90.6925 cm^3
• 极化性: 36.274727 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.13
• LOG S: -3.0
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 7