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

• ChemBase编号: 185550
• 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)c1ccccc1)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CC1(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)C(=O)NC(=O)N(C1=O)c1ccccc1
• InChI: InChI=1S/C31H32N4O6/c1-40-25-12-11-20(14-26(25)41-2)15-31(28(37)32-30(39)35(29(31)38)23-7-4-3-5-8-23)19-33-16-21-13-22(18-33)24-9-6-10-27(36)34(24)17-21/h3-12,14,21-22H,13,15-19H2,1-2H3,(H,32,37,39)
• InChIKey: IXAGSFIVMXXDHV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241460
• PubChem CID: 16396332

理论计算性质

• Acid pKa: 7.782023
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0118448
• LogD (pH = 7.4): 0.27760786
• Log P: 0.7073684
• 摩尔折射率: 153.0834 cm^3
• 极化性: 58.10386 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

• 分类: Derivatives & analogs of Natural Compounds