5-[(4-ethoxyphenyl)methyl]-1-(4-methoxyphenyl)-5-{[(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: 185489
• 分子式: C32H34N4O6
• 平均质量: 570.63556
• 单一同位素质量: 570.24783483
• SMILES: C1(C(=O)N(C(=O)NC1=O)c1ccc(cc1)OC)(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)OC
• InChI: InChI=1S/C32H34N4O6/c1-3-42-26-11-7-21(8-12-26)16-32(20-34-17-22-15-23(19-34)27-5-4-6-28(37)35(27)18-22)29(38)33-31(40)36(30(32)39)24-9-13-25(41-2)14-10-24/h4-14,22-23H,3,15-20H2,1-2H3,(H,33,38,40)/t22-,23?,32?/m1/s1
• InChIKey: WUCQSDAIZQCWAB-JZQTUWNJSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-ethoxyphenyl)methyl]-1-(4-methoxyphenyl)-5-{[(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-methoxyphenyl)-5-{[(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: 164241399
• PubChem CID: 16421819

理论计算性质

• Acid pKa: 7.7849336
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6763194
• LogD (pH = 7.4): 0.5705246
• Log P: 1.0158206
• 摩尔折射率: 157.832 cm^3
• 极化性: 59.93843 Å^3
• 极化表面积: 108.49 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

• 简要说明: 2 Conformers 5:4
• 分类: Derivatives & analogs of Natural Compounds