5-[(2,4-dimethoxyphenyl)methyl]-1-methyl-5-{[(1S,9S)-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: 189047
• 分子式: C26H30N4O6
• 平均质量: 494.5396
• 单一同位素质量: 494.2165347
• SMILES: C1(C(=O)N(C(=O)NC1=O)C)(Cc1c(cc(cc1)OC)OC)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: COc1ccc(c(c1)OC)CC1(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)C(=O)NC(=O)N(C1=O)C
• InChI: InChI=1S/C26H30N4O6/c1-28-24(33)26(23(32)27-25(28)34,11-17-7-8-19(35-2)10-21(17)36-3)15-29-12-16-9-18(14-29)20-5-4-6-22(31)30(20)13-16/h4-8,10,16,18H,9,11-15H2,1-3H3,(H,27,32,34)
• InChIKey: IGAUSSOLVQWTTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,4-dimethoxyphenyl)methyl]-1-methyl-5-{[(1S,9S)-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-methyl-5-{[(1S,9S)-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: 164244957
• PubChem CID: 16397238

理论计算性质

• Acid pKa: 8.328665
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.6651037
• LogD (pH = 7.4): -1.2693845
• Log P: -0.4910356
• 摩尔折射率: 133.3058 cm^3
• 极化性: 50.40504 Å^3
• 极化表面积: 108.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

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