4-(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]butanamide

• ChemBase编号: 186523
• 分子式: C18H22N2O8
• 平均质量: 394.37588
• 单一同位素质量: 394.13761567
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCCC(=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)CCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C18H22N2O8/c21-8-11-14(23)15(24)13(18(27)28-11)19-12(22)6-3-7-20-16(25)9-4-1-2-5-10(9)17(20)26/h1-2,4-5,11,13-15,18,21,23-24,27H,3,6-8H2,(H,19,22)/t11-,13-,14-,15-,18+/m1/s1
• InChIKey: BFGRGLLJTIQZQG-GQBZBPDPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242433
• PubChem CID: 11873342

理论计算性质

• Acid pKa: 11.521601
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -2.0764732
• LogD (pH = 7.4): -2.0765038
• Log P: -2.0764723
• 摩尔折射率: 94.1315 cm^3
• 极化性: 36.459354 Å^3
• 极化表面积: 156.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

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