methyl (2R)-3-methyl-2-{[1-(4-methylbenzenesulfonyl)piperidin-3-yl]formamido}butanoate

• ChemBase编号: 191283
• 分子式: C19H28N2O5S
• 平均质量: 396.50102
• 单一同位素质量: 396.17189301
• SMILES: S(=O)(=O)(N1CC(C(=O)N[C@@H](C(=O)OC)C(C)C)CCC1)c1ccc(cc1)C
• Canonical SMILES: COC(=O)[C@@H](C(C)C)NC(=O)C1CCCN(C1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H28N2O5S/c1-13(2)17(19(23)26-4)20-18(22)15-6-5-11-21(12-15)27(24,25)16-9-7-14(3)8-10-16/h7-10,13,15,17H,5-6,11-12H2,1-4H3,(H,20,22)/t15?,17-/m1/s1
• InChIKey: XLOBHGGSLPPUSL-OMOCHNIRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-3-methyl-2-{[1-(4-methylbenzenesulfonyl)piperidin-3-yl]formamido}butanoate
• IUPAC传统名: methyl (2R)-3-methyl-2-{[1-(4-methylbenzenesulfonyl)piperidin-3-yl]formamido}butanoate

登记号

• PubChem SID: 164247193
• PubChem CID: 16397635

理论计算性质

• LogD (pH = 7.4): 2.2659261
• Log P: 2.2659385
• 摩尔折射率: 102.3405 cm^3
• 极化性: 40.7607 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.890781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.265938

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds