5-[(2,4-dimethoxyphenyl)methyl]-1-(2-ethoxyphenyl)-5-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-1,3-diazinane-2,4,6-trione

• ChemBase编号: 190231
• 分子式: C33H36N4O7
• 平均质量: 600.66154
• 单一同位素质量: 600.25839951
• SMILES: N1(C(=O)C(C(=O)NC1=O)(Cc1c(cc(cc1)OC)OC)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1N1C(=O)NC(=O)C(C1=O)(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccc(cc1OC)OC
• InChI: InChI=1S/C33H36N4O7/c1-4-44-27-10-6-5-8-26(27)37-31(40)33(30(39)34-32(37)41,16-22-12-13-24(42-2)15-28(22)43-3)20-35-17-21-14-23(19-35)25-9-7-11-29(38)36(25)18-21/h5-13,15,21,23H,4,14,16-20H2,1-3H3,(H,34,39,41)
• InChIKey: PEVSCFOOQCXDTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,4-dimethoxyphenyl)methyl]-1-(2-ethoxyphenyl)-5-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1,3-diazinane-2,4,6-trione
• IUPAC传统名: 5-[(2,4-dimethoxyphenyl)methyl]-1-(2-ethoxyphenyl)-5-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1,3-diazinane-2,4,6-trione

登记号

• PubChem SID: 164246141
• PubChem CID: 16397466

理论计算性质

• Acid pKa: 7.766419
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.7337225
• LogD (pH = 7.4): 0.66986686
• Log P: 1.0345017
• 摩尔折射率: 164.2952 cm^3
• 极化性: 62.474586 Å^3
• 极化表面积: 117.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: 4 Diastereomers
• 分类: Derivatives & analogs of Natural Compounds