1-(4-methoxyphenyl)-5-{[(1S,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: 200064
• 分子式: C28H28N4O5S
• 平均质量: 532.61072
• 单一同位素质量: 532.17804102
• SMILES: C1(C(=O)N(C(=O)NC1=O)c1ccc(cc1)OC)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1sccc1
• Canonical SMILES: COc1ccc(cc1)N1C(=O)NC(=O)C(C1=O)(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1cccs1
• InChI: InChI=1S/C28H28N4O5S/c1-37-21-9-7-20(8-10-21)32-26(35)28(25(34)29-27(32)36,13-22-4-3-11-38-22)17-30-14-18-12-19(16-30)23-5-2-6-24(33)31(23)15-18/h2-11,18-19H,12-17H2,1H3,(H,29,34,36)
• InChIKey: XBJYDSQMRDDDCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-5-{[(1S,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-methoxyphenyl)-5-{[(1S,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: 164255974
• PubChem CID: 16399551

理论计算性质

• Acid pKa: 7.485258
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8811353
• LogD (pH = 7.4): 0.39905533
• Log P: 0.61827374
• 摩尔折射率: 143.6641 cm^3
• 极化性: 54.262257 Å^3
• 极化表面积: 99.26 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: Isomers & Rotamers
• 分类: Rare Derivatives of Natural Compounds