4-[2-(2,6-dioxocyclohexylidene)-2-(pyrrolidin-1-yl)ethyl]piperidine-2,6-dione

• ChemBase编号: 186660
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: C1(=C(N2CCCC2)CC2CC(=O)NC(=O)C2)C(=O)CCCC1=O
• Canonical SMILES: O=C1CC(CC(=O)N1)CC(=C1C(=O)CCCC1=O)N1CCCC1
• InChI: InChI=1S/C17H22N2O4/c20-13-4-3-5-14(21)17(13)12(19-6-1-2-7-19)8-11-9-15(22)18-16(23)10-11/h11H,1-10H2,(H,18,22,23)
• InChIKey: OYXXDYQALYTZDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,6-dioxocyclohexylidene)-2-(pyrrolidin-1-yl)ethyl]piperidine-2,6-dione
• IUPAC传统名: 4-[2-(2,6-dioxocyclohexylidene)-2-(pyrrolidin-1-yl)ethyl]piperidine-2,6-dione

登记号

• PubChem SID: 164242570
• PubChem CID: 609759

理论计算性质

• Acid pKa: 11.800137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.03272256
• LogD (pH = 7.4): 0.24269144
• Log P: 0.24616571
• 摩尔折射率: 85.3339 cm^3
• 极化性: 32.236145 Å^3
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds