2-(4-fluoro-2-methylphenyl)-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 581018
• 分子式: C17H25FN2O3S
• 平均质量: 356.4554032
• 单一同位素质量: 356.15699189
• SMILES: S(=O)(=O)(N1C[C@H](NC(=O)Cc2c(cc(cc2)F)C)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)Cc1ccc(cc1C)F)S(=O)(=O)C
• InChI: InChI=1S/C17H25FN2O3S/c1-4-5-14-10-20(24(3,22)23)11-16(14)19-17(21)9-13-6-7-15(18)8-12(13)2/h6-8,14,16H,4-5,9-11H2,1-3H3,(H,19,21)/t14-,16-/m0/s1
• InChIKey: UEBZOBMYABVICO-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluoro-2-methylphenyl)-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(4-fluoro-2-methylphenyl)-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]acetamide
• 别名: 2-(4-fluoro-2-methylphenyl)-N-[(3R*,4S*)-1-(methylsulfonyl)-4-propyl-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.684508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7410913
• LogD (pH = 7.4): 1.7410913
• Log P: 1.7410913
• 摩尔折射率: 91.4184 cm^3
• 极化性: 36.013123 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.78
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5