1-{1-[(2S)-2-(4-methylbenzenesulfonamido)-4-(methylsulfanyl)butanoyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 202993
• 分子式: C23H33N3O6S2
• 平均质量: 511.65462
• 单一同位素质量: 511.18107779
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N2C(C(=O)O)CCC2)CC1)CCSC)c1ccc(cc1)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N1CCCC1C(=O)O)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H33N3O6S2/c1-16-5-7-18(8-6-16)34(31,32)24-19(11-15-33-2)22(28)25-13-9-17(10-14-25)21(27)26-12-3-4-20(26)23(29)30/h5-8,17,19-20,24H,3-4,9-15H2,1-2H3,(H,29,30)/t19-,20?/m0/s1
• InChIKey: XWLUXOXVBZWLST-XJDOXCRVSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2S)-2-(4-methylbenzenesulfonamido)-4-(methylsulfanyl)butanoyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: 1-{1-[(2S)-2-(4-methylbenzenesulfonamido)-4-(methylsulfanyl)butanoyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164258903
• PubChem CID: 16400475

理论计算性质

• Acid pKa: 3.7540243
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.2824338
• LogD (pH = 7.4): -1.8191102
• Log P: 1.4642167
• 摩尔折射率: 130.805 cm^3
• 极化性: 51.46361 Å^3
• 极化表面积: 124.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds