methyl (5E)-2,2-dimethyl-4,6-dioxo-5-{1-[(2-phenylethyl)amino]propylidene}cyclohexane-1-carboxylate

• ChemBase编号: 190273
• 分子式: C21H27NO4
• 平均质量: 357.44338
• 单一同位素质量: 357.19400835
• SMILES: C\1(=C(\NCCc2ccccc2)/CC)/C(=O)C(C(CC1=O)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)/C(=C(/NCCc2ccccc2)\CC)/C(=O)CC1(C)C
• InChI: InChI=1S/C21H27NO4/c1-5-15(22-12-11-14-9-7-6-8-10-14)17-16(23)13-21(2,3)18(19(17)24)20(25)26-4/h6-10,18,22H,5,11-13H2,1-4H3/b17-15+
• InChIKey: CZGNOAHDNPWEIB-BMRADRMJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246183
• PubChem CID: 2849912

理论计算性质

• Acid pKa: 9.32689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7860897
• LogD (pH = 7.4): 3.7811058
• Log P: 3.5528407
• 摩尔折射率: 101.5235 cm^3
• 极化性: 38.952744 Å^3
• 极化表面积: 72.47 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

• 分类: Derivatives & analogs of Natural Compounds