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

• ChemBase编号: 188171
• 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)OC)(CN1CC2c3n(c(=O)ccc3)CC(C2)C1)Cc1ccc(cc1)C(C)C
• Canonical SMILES: COc1ccc(cc1)N1C(=O)NC(=O)C(C1=O)(CN1CC2CC(C1)c1n(C2)c(=O)ccc1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C33H36N4O5/c1-21(2)24-9-7-22(8-10-24)16-33(20-35-17-23-15-25(19-35)28-5-4-6-29(38)36(28)18-23)30(39)34-32(41)37(31(33)40)26-11-13-27(42-3)14-12-26/h4-14,21,23,25H,15-20H2,1-3H3,(H,34,39,41)
• InChIKey: SNOHKUOVOVOBSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-5-({6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl}methyl)-5-{[4-(propan-2-yl)phenyl]methyl}-1,3-diazinane-2,4,6-trione
• IUPAC传统名: 5-[(4-isopropylphenyl)methyl]-1-(4-methoxyphenyl)-5-({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: 164244081
• PubChem CID: 3498594

理论计算性质

• Acid pKa: 7.786477
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3525947
• LogD (pH = 7.4): 1.5600314
• Log P: 2.016686
• 摩尔折射率: 160.811 cm^3
• 极化性: 61.008728 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

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