(2S)-1-{[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 225121
• 分子式: C12H16N2O5
• 平均质量: 268.26584
• 单一同位素质量: 268.10592162
• SMILES: c1(c(c(=O)cc(o1)CO)O)CN1[C@H](C(=O)N)CCC1
• Canonical SMILES: OCc1cc(=O)c(c(o1)CN1CCC[C@H]1C(=O)N)O
• InChI: InChI=1S/C12H16N2O5/c13-12(18)8-2-1-3-14(8)5-10-11(17)9(16)4-7(6-15)19-10/h4,8,15,17H,1-3,5-6H2,(H2,13,18)/t8-/m0/s1
• InChIKey: DPMBUMVWDXSCMH-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl}pyrrolidine-2-carboxamide

登记号

• PubChem SID: 164281031
• PubChem CID: 56723690

理论计算性质

• Acid pKa: 9.115999
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5726366
• LogD (pH = 7.4): -1.3600801
• Log P: -1.3477783
• 摩尔折射率: 69.5484 cm^3
• 极化性: 25.747444 Å^3
• 极化表面积: 113.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds