5-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethylphenyl)-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: 185369
• 分子式: C33H36N4O6
• 平均质量: 584.66214
• 单一同位素质量: 584.26348489
• SMILES: C1(C(=O)N(C(=O)NC1=O)c1ccc(cc1)CC)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: CCc1ccc(cc1)N1C(=O)NC(=O)C(C1=O)(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C33H36N4O6/c1-4-21-8-11-25(12-9-21)37-31(40)33(30(39)34-32(37)41,16-22-10-13-27(42-2)28(15-22)43-3)20-35-17-23-14-24(19-35)26-6-5-7-29(38)36(26)18-23/h5-13,15,23-24H,4,14,16-20H2,1-3H3,(H,34,39,41)
• InChIKey: BPRFFUXYKBBLED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethylphenyl)-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-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethylphenyl)-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: 164241279
• PubChem CID: 16396267

理论计算性质

• Acid pKa: 7.783015
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.056950267
• LogD (pH = 7.4): 1.2268564
• Log P: 1.6591691
• 摩尔折射率: 162.7256 cm^3
• 极化性: 61.70136 Å^3
• 极化表面积: 108.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers (1:1)
• 分类: Rare Derivatives of Natural Compounds