(3E,6S)-3-[(4-methoxyphenyl)methylidene]-6-(2-methylpropyl)piperazine-2,5-dione

• ChemBase编号: 190019
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: C\1(=C\c2ccc(cc2)OC)/NC(=O)[C@@H](NC1=O)CC(C)C
• Canonical SMILES: COc1ccc(cc1)/C=C\1/NC(=O)[C@@H](NC1=O)CC(C)C
• InChI: InChI=1S/C16H20N2O3/c1-10(2)8-13-15(19)18-14(16(20)17-13)9-11-4-6-12(21-3)7-5-11/h4-7,9-10,13H,8H2,1-3H3,(H,17,20)(H,18,19)/b14-9+/t13-/m0/s1
• InChIKey: WRKHTOJCCROHLQ-FYQHACEVSA-N

名称和登记号

名称

• IUPAC标准名: (3E,6S)-3-[(4-methoxyphenyl)methylidene]-6-(2-methylpropyl)piperazine-2,5-dione
• IUPAC传统名: (3E,6S)-3-[(4-methoxyphenyl)methylidene]-6-(2-methylpropyl)piperazine-2,5-dione

登记号

• PubChem SID: 164245929
• PubChem CID: 7079051

理论计算性质

• Acid pKa: 11.379415
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.582356
• LogD (pH = 7.4): 1.5823195
• Log P: 1.5823599
• 摩尔折射率: 80.9191 cm^3
• 极化性: 30.9407 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds