(2S,4R)-4-(dimethylamino)-1-{[4-(methylsulfamoyl)phenyl]methyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 561026
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: S(=O)(=O)(c1ccc(CN2[C@@H](C[C@H](C2)N(C)C)C(=O)O)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)O)N(C)C
• InChI: InChI=1S/C15H23N3O4S/c1-16-23(21,22)13-6-4-11(5-7-13)9-18-10-12(17(2)3)8-14(18)15(19)20/h4-7,12,14,16H,8-10H2,1-3H3,(H,19,20)/t12-,14+/m1/s1
• InChIKey: OMDFNCDKBRNOEP-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-{[4-(methylsulfamoyl)phenyl]methyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-{[4-(methylsulfamoyl)phenyl]methyl}pyrrolidine-2-carboxylic acid
• 别名: (4R)-4-(dimethylamino)-1-{4-[(methylamino)sulfonyl]benzyl}-L-proline

理论计算性质

JChem

• Acid pKa: 0.8533722
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4581628
• LogD (pH = 7.4): -2.3343713
• Log P: -2.3354177
• 摩尔折射率: 88.0709 cm^3
• 极化性: 35.047188 Å^3
• 极化表面积: 89.95 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: 6
• 质子供体: 2
• Log P: -0.03
• LOG S: -3.73
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5