2-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}-3-phenylpropanoic acid

• ChemBase编号: 191643
• 分子式: C18H21NO4
• 平均质量: 315.36364
• 单一同位素质量: 315.14705816
• SMILES: C1(=CNC(C(=O)O)Cc2ccccc2)C(=O)CC(CC1=O)(C)C
• Canonical SMILES: OC(=O)C(Cc1ccccc1)NC=C1C(=O)CC(CC1=O)(C)C
• InChI: InChI=1S/C18H21NO4/c1-18(2)9-15(20)13(16(21)10-18)11-19-14(17(22)23)8-12-6-4-3-5-7-12/h3-7,11,14,19H,8-10H2,1-2H3,(H,22,23)
• InChIKey: YZPUGJVDDOEDHV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247553
• PubChem CID: 3829885

理论计算性质

• Acid pKa: 4.222987
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4703716
• LogD (pH = 7.4): -0.25035232
• Log P: 2.7673457
• 摩尔折射率: 85.9495 cm^3
• 极化性: 33.26166 Å^3
• 极化表面积: 83.47 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

• 分类: Rare Derivatives of Natural Compounds