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

• ChemBase编号: 187045
• 分子式: C18H25N3O9
• 平均质量: 427.4058
• 单一同位素质量: 427.1590794
• SMILES: n1([C@H]2C(C([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)c(=O)n(c(=O)cn1)CCCC
• Canonical SMILES: CCCCn1c(=O)cnn(c1=O)[C@@H]1O[C@@H](C(C1OC(=O)C)OC(=O)C)COC(=O)C
• InChI: InChI=1S/C18H25N3O9/c1-5-6-7-20-14(25)8-19-21(18(20)26)17-16(29-12(4)24)15(28-11(3)23)13(30-17)9-27-10(2)22/h8,13,15-17H,5-7,9H2,1-4H3/t13-,15?,16?,17-/m1/s1
• InChIKey: QLBKGAOOIWBWNX-LHUBUQBQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242955
• PubChem CID: 16396722

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.47894576
• LogD (pH = 7.4): 0.47894576
• Log P: 0.47894576
• 摩尔折射率: 96.843 cm^3
• 极化性: 38.911232 Å^3
• 极化表面积: 141.11 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds