1-(4-ethylphenyl)-5-(naphthalen-1-ylmethyl)-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: 187455
• 分子式: C35H34N4O4
• 平均质量: 574.66886
• 单一同位素质量: 574.25800559
• SMILES: C1(C(=O)N(C(=O)NC1=O)c1ccc(cc1)CC)(Cc1c2c(ccc1)cccc2)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: CCc1ccc(cc1)N1C(=O)NC(=O)C(C1=O)(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C35H34N4O4/c1-2-23-13-15-28(16-14-23)39-33(42)35(32(41)36-34(39)43,18-26-9-5-8-25-7-3-4-10-29(25)26)22-37-19-24-17-27(21-37)30-11-6-12-31(40)38(30)20-24/h3-16,24,27H,2,17-22H2,1H3,(H,36,41,43)
• InChIKey: NWMUQUYDKBYGNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylphenyl)-5-(naphthalen-1-ylmethyl)-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: 1-(4-ethylphenyl)-5-(naphthalen-1-ylmethyl)-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: 164243365
• PubChem CID: 16396828

理论计算性质

• Acid pKa: 7.7883935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1867408
• LogD (pH = 7.4): 2.3216531
• Log P: 2.793684
• 摩尔折射率: 166.2494 cm^3
• 极化性: 64.14869 Å^3
• 极化表面积: 90.03 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

• 简要说明: Diastereomers (2:3)
• 分类: Derivatives & analogs of Natural Compounds