N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-7-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)heptanamide

• ChemBase编号: 193701
• 分子式: C22H30N2O8
• 平均质量: 450.4822
• 单一同位素质量: 450.20021593
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC)CO)O)O
• Canonical SMILES: CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)CCCCCCN1C(=O)c2c(C1=O)cccc2)O)O
• InChI: InChI=1S/C22H30N2O8/c1-31-22-17(19(28)18(27)15(12-25)32-22)23-16(26)10-4-2-3-7-11-24-20(29)13-8-5-6-9-14(13)21(24)30/h5-6,8-9,15,17-19,22,25,27-28H,2-4,7,10-12H2,1H3,(H,23,26)/t15-,17-,18-,19-,22+/m1/s1
• InChIKey: JLMQGRZNIKTZNN-HPKPQTJESA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-7-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)heptanamide
• IUPAC传统名: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-7-(1,3-dioxoisoindol-2-yl)heptanamide

登记号

• PubChem SID: 164249611
• PubChem CID: 16398168

理论计算性质

• Acid pKa: 12.111406
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -0.09964107
• LogD (pH = 7.4): -0.09964749
• Log P: -0.09963985
• 摩尔折射率: 112.6857 cm^3
• 极化性: 43.809834 Å^3
• 极化表面积: 145.63 Å^2
• 可自由旋转的化学键: 10
• 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