[(2R,3R)-3,4-bis(acetyloxy)-5-{4-[(3-bromo-4-methoxyphenyl)methyl]-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl}oxolan-2-yl]methyl acetate

• ChemBase编号: 186415
• 分子式: C22H24BrN3O10
• 平均质量: 570.34406
• 单一同位素质量: 569.06450598
• SMILES: n1(C2C([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)c(=O)n(c(=O)cn1)Cc1cc(c(cc1)OC)Br
• Canonical SMILES: COc1ccc(cc1Br)Cn1c(=O)cnn(c1=O)C1O[C@@H]([C@H](C1OC(=O)C)OC(=O)C)COC(=O)C
• InChI: InChI=1S/C22H24BrN3O10/c1-11(27)33-10-17-19(34-12(2)28)20(35-13(3)29)21(36-17)26-22(31)25(18(30)8-24-26)9-14-5-6-16(32-4)15(23)7-14/h5-8,17,19-21H,9-10H2,1-4H3/t17-,19-,20?,21?/m1/s1
• InChIKey: YJUGKYOFRZOMIJ-IDGBJLRDSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R)-3,4-bis(acetyloxy)-5-{4-[(3-bromo-4-methoxyphenyl)methyl]-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl}oxolan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R)-3,4-bis(acetyloxy)-5-{4-[(3-bromo-4-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazin-2-yl}oxolan-2-yl]methyl acetate

登记号

• PubChem SID: 164242325
• PubChem CID: 16396577

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.4906012
• LogD (pH = 7.4): 1.4906012
• Log P: 1.4906012
• 摩尔折射率: 121.668 cm^3
• 极化性: 48.44593 Å^3
• 极化表面积: 150.34 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds