methyl (5E)-5-{1-[(2-hydroxyethyl)amino]propylidene}-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

• ChemBase编号: 190561
• 分子式: C15H23NO5
• 平均质量: 297.34682
• 单一同位素质量: 297.15762284
• SMILES: C\1(=C(\NCCO)/CC)/C(=O)C(C(CC1=O)(C)C)C(=O)OC
• Canonical SMILES: OCCN/C(=C/1\C(=O)CC(C(C1=O)C(=O)OC)(C)C)/CC
• InChI: InChI=1S/C15H23NO5/c1-5-9(16-6-7-17)11-10(18)8-15(2,3)12(13(11)19)14(20)21-4/h12,16-17H,5-8H2,1-4H3/b11-9+
• InChIKey: GPAAKMKSSKSRBF-PKNBQFBNSA-N

名称和登记号

名称

• IUPAC标准名: methyl (5E)-5-{1-[(2-hydroxyethyl)amino]propylidene}-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
• IUPAC传统名: methyl (5E)-5-{1-[(2-hydroxyethyl)amino]propylidene}-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

登记号

• PubChem SID: 164246471
• PubChem CID: 6141003

理论计算性质

• Acid pKa: 9.3267355
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.082865
• LogD (pH = 7.4): 1.0778677
• Log P: 0.8496045
• 摩尔折射率: 78.4482 cm^3
• 极化性: 30.119602 Å^3
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 6
• 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