4-[2-amino-2-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]piperidine-2,6-dione

• ChemBase编号: 186085
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: C1(=C(CC2CC(=O)NC(=O)C2)N)C(=O)CC(CC1=O)(C)C
• Canonical SMILES: O=C1CC(CC(=O)N1)CC(=C1C(=O)CC(CC1=O)(C)C)N
• InChI: InChI=1S/C15H20N2O4/c1-15(2)6-10(18)14(11(19)7-15)9(16)3-8-4-12(20)17-13(21)5-8/h8H,3-7,16H2,1-2H3,(H,17,20,21)
• InChIKey: WCHXHJABWNODJD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241995
• PubChem CID: 2862062

理论计算性质

• Acid pKa: 11.800137
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.39214042
• LogD (pH = 7.4): -0.38826087
• Log P: -0.38819388
• 摩尔折射率: 76.7473 cm^3
• 极化性: 29.289867 Å^3
• 极化表面积: 106.33 Å^2
• 可自由旋转的化学键: 2
• 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