(3S,4S)-1-(2-fluoro-5-sulfamoylbenzoyl)-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 316050
• 分子式: C15H19FN2O5S
• 平均质量: 358.3851632
• 单一同位素质量: 358.09987094
• SMILES: N1(C(=O)c2cc(S(=O)(=O)N)ccc2F)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C15H19FN2O5S/c1-2-3-9-7-18(8-12(9)15(20)21)14(19)11-6-10(24(17,22)23)4-5-13(11)16/h4-6,9,12H,2-3,7-8H2,1H3,(H,20,21)(H2,17,22,23)/t9-,12-/m1/s1
• InChIKey: SWTMWDZMLDPUAG-BXKDBHETSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(2-fluoro-5-sulfamoylbenzoyl)-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(2-fluoro-5-sulfamoylbenzoyl)-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[5-(aminosulfonyl)-2-fluorobenzoyl]-4-propyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.472584
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9595226
• LogD (pH = 7.4): -2.3275788
• Log P: 1.0585306
• 摩尔折射率: 84.6046 cm^3
• 极化性: 32.844414 Å^3
• 极化表面积: 117.77 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: 5
• 质子供体: 2
• Log P: -0.01
• LOG S: -3.12
• 极化表面积: 117.77 Å^2
• 可自由旋转的化学键: 5