5-[(4-hydroxy-3-methoxyphenyl)methyl]-1-(4-methoxyphenyl)-5-{[(1R,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: 190329
• 分子式: C31H32N4O7
• 平均质量: 572.60838
• 单一同位素质量: 572.22709938
• SMILES: C1(C(=O)N(C(=O)NC1=O)c1ccc(cc1)OC)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1cc(c(cc1)O)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)NC(=O)C(C1=O)(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccc(c(c1)OC)O
• InChI: InChI=1S/C31H32N4O7/c1-41-23-9-7-22(8-10-23)35-29(39)31(28(38)32-30(35)40,14-19-6-11-25(36)26(13-19)42-2)18-33-15-20-12-21(17-33)24-4-3-5-27(37)34(24)16-20/h3-11,13,20-21,36H,12,14-18H2,1-2H3,(H,32,38,40)
• InChIKey: KFYSGPSROCVUBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-hydroxy-3-methoxyphenyl)methyl]-1-(4-methoxyphenyl)-5-{[(1R,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-hydroxy-3-methoxyphenyl)methyl]-1-(4-methoxyphenyl)-5-{[(1R,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: 164246239
• PubChem CID: 16397498

理论计算性质

• Acid pKa: 7.7799664
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.3142132
• LogD (pH = 7.4): -0.023417829
• Log P: 0.36197895
• 摩尔折射率: 155.0643 cm^3
• 极化性: 58.73325 Å^3
• 极化表面积: 128.72 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: Isomers & Rotamers
• 分类: Derivatives & analogs of Natural Compounds