(2S,4R)-1-(4-carboxybenzenesulfonyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid

• ChemBase编号: 777453
• 分子式: C14H18N2O6S
• 平均质量: 342.36752
• 单一同位素质量: 342.08855731
• SMILES: N1(S(=O)(=O)c2ccc(C(=O)O)cc2)[C@@H](C[C@H](C1)N(C)C)C(=O)O
• Canonical SMILES: CN([C@@H]1C[C@H](N(C1)S(=O)(=O)c1ccc(cc1)C(=O)O)C(=O)O)C
• InChI: InChI=1S/C14H18N2O6S/c1-15(2)10-7-12(14(19)20)16(8-10)23(21,22)11-5-3-9(4-6-11)13(17)18/h3-6,10,12H,7-8H2,1-2H3,(H,17,18)(H,19,20)/t10-,12+/m1/s1
• InChIKey: SLCQOZFBRIXIGC-PWSUYJOCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.532667
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.304964
• LogD (pH = 7.4): -5.8213854
• Log P: -2.569812
• 摩尔折射率: 81.6811 cm^3
• 极化性: 32.292873 Å^3
• 极化表面积: 115.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.01
• LOG S: -2.91
• 极化表面积: 115.22 Å^2
• 可自由旋转的化学键: 4