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

• ChemBase编号: 189893
• 分子式: C16H23NO6
• 平均质量: 325.35692
• 单一同位素质量: 325.15253746
• SMILES: C\1(=C(\NCC(=O)O)/CCC)/C(=O)C(C(CC1=O)(C)C)C(=O)OC
• Canonical SMILES: CCC/C(=C\1/C(=O)CC(C(C1=O)C(=O)OC)(C)C)/NCC(=O)O
• InChI: InChI=1S/C16H23NO6/c1-5-6-9(17-8-11(19)20)12-10(18)7-16(2,3)13(14(12)21)15(22)23-4/h13,17H,5-8H2,1-4H3,(H,19,20)/b12-9+
• InChIKey: DDVNUZYAYWZURF-FMIVXFBMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245803
• PubChem CID: 5310663

理论计算性质

• Acid pKa: 3.9565766
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.14427665
• LogD (pH = 7.4): -1.492941
• Log P: 1.4622585
• 摩尔折射率: 82.8415 cm^3
• 极化性: 31.904839 Å^3
• 极化表面积: 109.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds