[(2R,3R,4S,5R)-3,4,5-tris(acetyloxy)-6-{4-[(3-bromo-4-methoxyphenyl)methyl]-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl}oxan-2-yl]methyl acetate

• ChemBase编号: 186583
• 分子式: C25H28BrN3O12
• 平均质量: 642.40672
• 单一同位素质量: 641.08563535
• SMILES: n1(C2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=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](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C25H28BrN3O12/c1-12(30)37-11-19-21(38-13(2)31)22(39-14(3)32)23(40-15(4)33)24(41-19)29-25(35)28(20(34)9-27-29)10-16-6-7-18(36-5)17(26)8-16/h6-9,19,21-24H,10-11H2,1-5H3/t19-,21-,22+,23-,24?/m1/s1
• InChIKey: QAIRZTMCRBBBNB-KKEQRHKBSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R)-3,4,5-tris(acetyloxy)-6-{4-[(3-bromo-4-methoxyphenyl)methyl]-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5R)-3,4,5-tris(acetyloxy)-6-{4-[(3-bromo-4-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazin-2-yl}oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164242493
• PubChem CID: 16396615

理论计算性质

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 1.3013917
• LogD (pH = 7.4): 1.3013917
• Log P: 1.3013917
• 摩尔折射率: 136.782 cm^3
• 极化性: 54.813927 Å^3
• 极化表面积: 176.64 Å^2
• 可自由旋转的化学键: 13
• 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