(2S,4R)-4-(dimethylamino)-1-(5-fluoro-2-methylbenzenesulfonyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 442408
• 分子式: C14H19FN2O4S
• 平均质量: 330.3750632
• 单一同位素质量: 330.10495632
• SMILES: S(=O)(=O)(N1[C@@H](C[C@H](C1)N(C)C)C(=O)O)c1cc(ccc1C)F
• Canonical SMILES: CN([C@@H]1C[C@H](N(C1)S(=O)(=O)c1cc(F)ccc1C)C(=O)O)C
• InChI: InChI=1S/C14H19FN2O4S/c1-9-4-5-10(15)6-13(9)22(20,21)17-8-11(16(2)3)7-12(17)14(18)19/h4-6,11-12H,7-8H2,1-3H3,(H,18,19)/t11-,12+/m1/s1
• InChIKey: AKTOBRKPHWDICI-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-(5-fluoro-2-methylbenzenesulfonyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-(5-fluoro-2-methylbenzenesulfonyl)pyrrolidine-2-carboxylic acid
• 别名: (2S,4R)-4-(dimethylamino)-1-[(5-fluoro-2-methylphenyl)sulfonyl]pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.011685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3910073
• LogD (pH = 7.4): -1.4706483
• Log P: -1.3927432
• 摩尔折射率: 79.6825 cm^3
• 极化性: 31.368183 Å^3
• 极化表面积: 77.92 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: 5
• 质子供体: 1
• Log P: -0.28
• LOG S: -3.44
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3