4-[2-(2-amino-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-2-oxoethyl]piperidine-2,6-dione

• ChemBase编号: 186320
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: C1(=C(CC(CC1=O)(C)C)N)C(=O)CC1CC(=O)NC(=O)C1
• Canonical SMILES: O=C1CC(CC(=O)N1)CC(=O)C1=C(N)CC(CC1=O)(C)C
• InChI: InChI=1S/C15H20N2O4/c1-15(2)6-9(16)14(11(19)7-15)10(18)3-8-4-12(20)17-13(21)5-8/h8H,3-7,16H2,1-2H3,(H,17,20,21)
• InChIKey: FWZYJZQTHBBJIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-amino-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-2-oxoethyl]piperidine-2,6-dione
• IUPAC传统名: 4-[2-(2-amino-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-2-oxoethyl]piperidine-2,6-dione

登记号

• PubChem SID: 164242230
• PubChem CID: 15338298

理论计算性质

• Acid pKa: 11.800112
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3959232
• LogD (pH = 7.4): -0.38830912
• 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: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Stereoisomers & Conformers
• 分类: Rare Derivatives of Natural Compounds