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

• ChemBase编号: 732728
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(CCN1C[C@@H]([C@@H](NC(=O)COCC)C1)c1ccccc1)C
• Canonical SMILES: CCOCC(=O)N[C@H]1CN(C[C@@H]1c1ccccc1)CCS(=O)(=O)C
• InChI: InChI=1S/C17H26N2O4S/c1-3-23-13-17(20)18-16-12-19(9-10-24(2,21)22)11-15(16)14-7-5-4-6-8-14/h4-8,15-16H,3,9-13H2,1-2H3,(H,18,20)/t15-,16+/m1/s1
• InChIKey: ADOJXRDICCOEOC-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.808277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2288331
• LogD (pH = 7.4): -0.39757687
• Log P: -0.3642594
• 摩尔折射率: 93.7291 cm^3
• 极化性: 37.475384 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.34
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8