5-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)-5-{[(1R,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: 185457
• 分子式: C32H34N4O7
• 平均质量: 586.63496
• 单一同位素质量: 586.24274945
• SMILES: C1(C(=O)N(C(=O)NC1=O)c1ccc(cc1)OC)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(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/C32H34N4O7/c1-41-24-10-8-23(9-11-24)36-30(39)32(29(38)33-31(36)40,15-20-7-12-26(42-2)27(14-20)43-3)19-34-16-21-13-22(18-34)25-5-4-6-28(37)35(25)17-21/h4-12,14,21-22H,13,15-19H2,1-3H3,(H,33,38,40)
• InChIKey: YSKRTKWHDJABDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)-5-{[(1R,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-methoxyphenyl)-5-{[(1R,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: 164241367
• PubChem CID: 16396299

理论计算性质

• Acid pKa: 7.782816
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.168269
• LogD (pH = 7.4): 0.12375355
• Log P: 0.55300856
• 摩尔折射率: 159.5466 cm^3
• 极化性: 60.638058 Å^3
• 极化表面积: 117.72 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

• 分类: Derivatives & analogs of Natural Compounds