N-[(3R,4S)-1-(3-fluoro-4-methylbenzenesulfonyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 852869
• 分子式: C16H23FN2O3S
• 平均质量: 342.4288232
• 单一同位素质量: 342.14134183
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)C)C(C)C)c1cc(c(cc1)C)F
• Canonical SMILES: CC(=O)N[C@H]1CN(C[C@@H]1C(C)C)S(=O)(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C16H23FN2O3S/c1-10(2)14-8-19(9-16(14)18-12(4)20)23(21,22)13-6-5-11(3)15(17)7-13/h5-7,10,14,16H,8-9H2,1-4H3,(H,18,20)/t14-,16+/m1/s1
• InChIKey: QSHWYCALRIFRMK-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(3-fluoro-4-methylbenzenesulfonyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-1-(3-fluoro-4-methylbenzenesulfonyl)-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N-{(3R*,4S*)-1-[(3-fluoro-4-methylphenyl)sulfonyl]-4-isopropyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.495269
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8637279
• LogD (pH = 7.4): 1.863728
• Log P: 1.863728
• 摩尔折射率: 86.7931 cm^3
• 极化性: 34.149845 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.96
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3