5-(2H-1,3-benzodioxol-5-ylmethyl)-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: 185281
• 分子式: C32H32N4O6
• 平均质量: 568.61968
• 单一同位素质量: 568.23218476
• SMILES: C1(C(=O)N(C(=O)NC1=O)c1ccc(cc1)CC)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCc1ccc(cc1)N1C(=O)NC(=O)C(C1=O)(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H32N4O6/c1-2-20-6-9-24(10-7-20)36-30(39)32(29(38)33-31(36)40,14-21-8-11-26-27(13-21)42-19-41-26)18-34-15-22-12-23(17-34)25-4-3-5-28(37)35(25)16-22/h3-11,13,22-23H,2,12,14-19H2,1H3,(H,33,38,40)
• InChIKey: HILTXDFKPYQKMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-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-(2H-1,3-benzodioxol-5-ylmethyl)-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: 164241191
• PubChem CID: 16396241

理论计算性质

• Acid pKa: 7.782482
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.11281105
• LogD (pH = 7.4): 1.1814011
• Log P: 1.6096604
• 摩尔折射率: 155.5661 cm^3
• 极化性: 59.139397 Å^3
• 极化表面积: 108.49 Å^2
• 可自由旋转的化学键: 6
• 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