1-(4-ethylphenyl)-5-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione

• ChemBase编号: 185452
• 分子式: C29H30N4O4S
• 平均质量: 530.6379
• 单一同位素质量: 530.19877646
• SMILES: C1(C(=O)N(C(=O)NC1=O)c1ccc(cc1)CC)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1sccc1
• Canonical SMILES: CCc1ccc(cc1)N1C(=O)NC(=O)C(C1=O)(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1cccs1
• InChI: InChI=1S/C29H30N4O4S/c1-2-19-8-10-22(11-9-19)33-27(36)29(26(35)30-28(33)37,14-23-5-4-12-38-23)18-31-15-20-13-21(17-31)24-6-3-7-25(34)32(24)16-20/h3-12,20-21H,2,13-18H2,1H3,(H,30,35,37)
• InChIKey: RHWYEWRRYRPZHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylphenyl)-5-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione
• IUPAC传统名: 1-(4-ethylphenyl)-5-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione

登记号

• PubChem SID: 164241362
• PubChem CID: 16396296

理论计算性质

• Acid pKa: 7.4853263
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2295521
• LogD (pH = 7.4): 1.5032147
• Log P: 1.722665
• 摩尔折射率: 146.8431 cm^3
• 极化性: 55.32114 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: 2 Isomers
• 分类: Rare Derivatives of Natural Compounds