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

• ChemBase编号: 626176
• 分子式: C16H23FN2O4S
• 平均质量: 358.4282232
• 单一同位素质量: 358.13625645
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)CCC)NC(=O)C)c1cc(c(cc1)OC)F
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C)S(=O)(=O)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C16H23FN2O4S/c1-4-5-12-9-19(10-15(12)18-11(2)20)24(21,22)13-6-7-16(23-3)14(17)8-13/h6-8,12,15H,4-5,9-10H2,1-3H3,(H,18,20)/t12-,15-/m0/s1
• InChIKey: PWPYXUMIZLBNEC-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(3-fluoro-4-methoxybenzenesulfonyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-1-(3-fluoro-4-methoxybenzenesulfonyl)-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3R*,4S*)-1-[(3-fluoro-4-methoxyphenyl)sulfonyl]-4-propyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.172778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3501849
• LogD (pH = 7.4): 1.3501849
• Log P: 1.3501849
• 摩尔折射率: 88.2675 cm^3
• 极化性: 34.94359 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.24
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5