2-fluoro-N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]benzamide

• ChemBase编号: 694820
• 分子式: C17H25FN2O3S
• 平均质量: 356.4554032
• 单一同位素质量: 356.15699189
• SMILES: C(=O)(c1c(F)cccc1)N[C@@H]1[C@H](CN(C1)CCS(=O)(=O)C)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1ccccc1F)CCS(=O)(=O)C
• InChI: InChI=1S/C17H25FN2O3S/c1-3-6-13-11-20(9-10-24(2,22)23)12-16(13)19-17(21)14-7-4-5-8-15(14)18/h4-5,7-8,13,16H,3,6,9-12H2,1-2H3,(H,19,21)/t13-,16-/m0/s1
• InChIKey: AIDUGRPBIOXZNZ-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]benzamide
• IUPAC传统名: 2-fluoro-N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]benzamide
• 别名: 2-fluoro-N-{(3R*,4S*)-1-[2-(methylsulfonyl)ethyl]-4-propyl-3-pyrrolidinyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.355736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.104956
• LogD (pH = 7.4): 1.1458737
• Log P: 1.205264
• 摩尔折射率: 92.521 cm^3
• 极化性: 36.25597 Å^3
• 极化表面积: 66.48 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: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.77
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7