(2S)-N-{1-[(3S,4S,5S)-4,5-dihydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanamide

• ChemBase编号: 186712
• 分子式: C26H24N4O8
• 平均质量: 520.49076
• 单一同位素质量: 520.15941375
• SMILES: N1(C(=O)c2c(C1=O)cccc2)[C@H](C(=O)Nc1nc(=O)n(C2O[C@@H]([C@H]([C@@H]2CO)O)O)cc1)Cc1ccccc1
• Canonical SMILES: OC[C@H]1[C@H](O)[C@H](OC1n1ccc(nc1=O)NC(=O)[C@@H](N1C(=O)c2c(C1=O)cccc2)Cc1ccccc1)O
• InChI: InChI=1S/C26H24N4O8/c31-13-17-20(32)25(36)38-24(17)29-11-10-19(28-26(29)37)27-21(33)18(12-14-6-2-1-3-7-14)30-22(34)15-8-4-5-9-16(15)23(30)35/h1-11,17-18,20,24-25,31-32,36H,12-13H2,(H,27,28,33,37)/t17-,18-,20-,24?,25-/m0/s1
• InChIKey: OOBOLLXPOVFEIK-LDXKUPKRSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{1-[(3S,4S,5S)-4,5-dihydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanamide
• IUPAC传统名: (2S)-N-{1-[(3S,4S,5S)-4,5-dihydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl}-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide

登记号

• PubChem SID: 164242622
• PubChem CID: 16396646

理论计算性质

• Acid pKa: 11.346342
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): 0.38275564
• LogD (pH = 7.4): 0.38270727
• Log P: 0.38275626
• 摩尔折射率: 130.7085 cm^3
• 极化性: 49.99735 Å^3
• 极化表面积: 169.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds