3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide

• ChemBase编号: 186798
• 分子式: C17H20N2O8
• 平均质量: 380.3493
• 单一同位素质量: 380.12196561
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O
• Canonical SMILES: OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)CCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C17H20N2O8/c20-7-10-13(22)14(23)12(17(26)27-10)18-11(21)5-6-19-15(24)8-3-1-2-4-9(8)16(19)25/h1-4,10,12-14,17,20,22-23,26H,5-7H2,(H,18,21)/t10-,12-,13-,14-,17+/m1/s1
• InChIKey: MMHRYLAHFJNLDZ-YMYWJRBWSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
• IUPAC传统名: 3-(1,3-dioxoisoindol-2-yl)-N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide

登记号

• PubChem SID: 164242708
• PubChem CID: 11873391

理论计算性质

• Acid pKa: 11.491931
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -2.365134
• LogD (pH = 7.4): -2.3651671
• Log P: -2.3651335
• 摩尔折射率: 89.3765 cm^3
• 极化性: 34.644108 Å^3
• 极化表面积: 156.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Conformers
• 分类: Derivatives & analogs of Natural Compounds