(5Z)-1-[4-(propan-2-yl)phenyl]-5-({[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino}methylidene)-1,3-diazinane-2,4,6-trione

• ChemBase编号: 208947
• 分子式: C20H25N3O8
• 平均质量: 435.4278
• 单一同位素质量: 435.16416478
• SMILES: N1(C(=O)NC(=O)/C(=C/N[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O)/C1=O)c1ccc(cc1)C(C)C
• Canonical SMILES: OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)N/C=C\1/C(=O)NC(=O)N(C1=O)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H25N3O8/c1-9(2)10-3-5-11(6-4-10)23-18(28)12(17(27)22-20(23)30)7-21-14-16(26)15(25)13(8-24)31-19(14)29/h3-7,9,13-16,19,21,24-26,29H,8H2,1-2H3,(H,22,27,30)/b12-7-/t13-,14-,15-,16-,19-/m1/s1
• InChIKey: QBDUZKIFDIEYBR-PTXQCKOHSA-N

名称和登记号

名称

• IUPAC标准名: (5Z)-1-[4-(propan-2-yl)phenyl]-5-({[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino}methylidene)-1,3-diazinane-2,4,6-trione
• IUPAC传统名: (5Z)-1-(4-isopropylphenyl)-5-({[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino}methylidene)-1,3-diazinane-2,4,6-trione

登记号

• PubChem SID: 164264857
• PubChem CID: 16402513

理论计算性质

• Acid pKa: 7.535341
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -0.9060067
• LogD (pH = 7.4): -1.1370753
• Log P: -0.9020669
• 摩尔折射率: 105.2897 cm^3
• 极化性: 41.325893 Å^3
• 极化表面积: 168.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers (1:1)
• 分类: Derivatives & analogs of Natural Compounds