2-({[(1E)-3-(methoxycarbonyl)-4,4-dimethyl-2,6-dioxocyclohexylidene]methyl}amino)acetic acid

• ChemBase编号: 190271
• 分子式: C13H17NO6
• 平均质量: 283.27718
• 单一同位素质量: 283.10558727
• SMILES: C\1(=C\NCC(=O)O)/C(=O)C(C(CC1=O)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)/C(=C/NCC(=O)O)/C(=O)CC1(C)C
• InChI: InChI=1S/C13H17NO6/c1-13(2)4-8(15)7(5-14-6-9(16)17)11(18)10(13)12(19)20-3/h5,10,14H,4,6H2,1-3H3,(H,16,17)/b7-5+
• InChIKey: IVULFQXCSVDUQF-FNORWQNLSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1E)-3-(methoxycarbonyl)-4,4-dimethyl-2,6-dioxocyclohexylidene]methyl}amino)acetic acid
• IUPAC传统名: ({[(1E)-3-(methoxycarbonyl)-4,4-dimethyl-2,6-dioxocyclohexylidene]methyl}amino)acetic acid

登记号

• PubChem SID: 164246181
• PubChem CID: 6529663

理论计算性质

• Acid pKa: 3.748522
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.095868
• LogD (pH = 7.4): -2.6353807
• Log P: 0.42282802
• 摩尔折射率: 67.8974 cm^3
• 极化性: 26.439844 Å^3
• 极化表面积: 109.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Z/E (1:1)
• 分类: Derivatives & analogs of Natural Compounds