1-(4-ethylphenyl)-5-[(4-methoxyphenyl)methyl]-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: 185404
• 分子式: C32H34N4O5
• 平均质量: 554.63616
• 单一同位素质量: 554.25292021
• SMILES: C1(C(=O)N(C(=O)NC1=O)c1ccc(cc1)CC)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)C(=O)NC(=O)N(C1=O)c1ccc(cc1)CC
• InChI: InChI=1S/C32H34N4O5/c1-3-21-7-11-25(12-8-21)36-30(39)32(29(38)33-31(36)40,16-22-9-13-26(41-2)14-10-22)20-34-17-23-15-24(19-34)27-5-4-6-28(37)35(27)18-23/h4-14,23-24H,3,15-20H2,1-2H3,(H,33,38,40)
• InChIKey: AOXXHWWAXWKIAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylphenyl)-5-[(4-methoxyphenyl)methyl]-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: 1-(4-ethylphenyl)-5-[(4-methoxyphenyl)methyl]-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: 164241314
• PubChem CID: 16396276

理论计算性质

• Acid pKa: 7.785088
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.07849407
• LogD (pH = 7.4): 1.3163588
• Log P: 1.7643183
• 摩尔折射率: 156.2624 cm^3
• 极化性: 59.170616 Å^3
• 极化表面积: 99.26 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