1-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methyl]-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: 185339
• 分子式: C31H32N4O6
• 平均质量: 556.60898
• 单一同位素质量: 556.23218476
• SMILES: C1(C(=O)N(C(=O)NC1=O)c1ccc(cc1)OC)(Cc1c(OC)cccc1)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: COc1ccc(cc1)N1C(=O)NC(=O)C(C1=O)(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccccc1OC
• InChI: InChI=1S/C31H32N4O6/c1-40-24-12-10-23(11-13-24)35-29(38)31(28(37)32-30(35)39,15-21-6-3-4-8-26(21)41-2)19-33-16-20-14-22(18-33)25-7-5-9-27(36)34(25)17-20/h3-13,20,22H,14-19H2,1-2H3,(H,32,37,39)
• InChIKey: SSAKRCIAUGIXDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methyl]-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: 1-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methyl]-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: 164241249
• PubChem CID: 16396260

理论计算性质

• Acid pKa: 7.779399
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.97989506
• LogD (pH = 7.4): 0.3634804
• Log P: 0.7695301
• 摩尔折射率: 153.0834 cm^3
• 极化性: 58.101765 Å^3
• 极化表面积: 108.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: 2 Conformers 3:2
• 分类: Derivatives & analogs of Natural Compounds