(2R,5R)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-[(triphenylmethoxy)methyl]oxolan-3-yl 4-oxopentanoate

• ChemBase编号: 215434
• 分子式: C34H34N2O7
• 平均质量: 582.64296
• 单一同位素质量: 582.23660144
• SMILES: n1(c(=O)[nH]c(=O)c(c1)C)[C@@H]1O[C@@H](C(C1)OC(=O)CCC(=O)C)COC(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(=O)CCC(=O)OC1C[C@@H](O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C34H34N2O7/c1-23-21-36(33(40)35-32(23)39)30-20-28(43-31(38)19-18-24(2)37)29(42-30)22-41-34(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17,21,28-30H,18-20,22H2,1-2H3,(H,35,39,40)/t28?,29-,30-/m1/s1
• InChIKey: ZPMYZQXWOCZNOZ-GVKMRLRKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,5R)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-[(triphenylmethoxy)methyl]oxolan-3-yl 4-oxopentanoate
• IUPAC传统名: (2R,5R)-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-2-[(triphenylmethoxy)methyl]oxolan-3-yl 4-oxopentanoate

登记号

• PubChem SID: 164271344
• PubChem CID: 25085302

理论计算性质

• Acid pKa: 9.960326
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.276627
• LogD (pH = 7.4): 5.2754617
• Log P: 5.276642
• 摩尔折射率: 158.8093 cm^3
• 极化性: 61.91568 Å^3
• 极化表面积: 111.24 Å^2
• 可自由旋转的化学键: 12
• 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