5-[(4-ethoxyphenyl)methyl]-1-(4-ethylphenyl)-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: 185507
• 分子式: C33H36N4O5
• 平均质量: 568.66274
• 单一同位素质量: 568.26857027
• 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)OCC
• Canonical SMILES: CCOc1ccc(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/C33H36N4O5/c1-3-22-8-12-26(13-9-22)37-31(40)33(30(39)34-32(37)41,17-23-10-14-27(15-11-23)42-4-2)21-35-18-24-16-25(20-35)28-6-5-7-29(38)36(28)19-24/h5-15,24-25H,3-4,16-21H2,1-2H3,(H,34,39,41)
• InChIKey: FFXRJMBKRMFLEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-ethoxyphenyl)methyl]-1-(4-ethylphenyl)-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: 5-[(4-ethoxyphenyl)methyl]-1-(4-ethylphenyl)-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: 164241417
• PubChem CID: 16396319

理论计算性质

• Acid pKa: 7.785065
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4355522
• LogD (pH = 7.4): 1.6739773
• Log P: 2.1217663
• 摩尔折射率: 161.011 cm^3
• 极化性: 61.009583 Å^3
• 极化表面积: 99.26 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