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

• ChemBase编号: 189097
• 分子式: C22H29NO4
• 平均质量: 371.46996
• 单一同位素质量: 371.20965841
• SMILES: C\1(=C(/NCCc2ccccc2)\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)/NCCc1ccccc1
• InChI: InChI=1S/C22H29NO4/c1-5-9-16(23-13-12-15-10-7-6-8-11-15)18-17(24)14-22(2,3)19(20(18)25)21(26)27-4/h6-8,10-11,19,23H,5,9,12-14H2,1-4H3/b18-16-
• InChIKey: ZHXAREUKELDLIZ-VLGSPTGOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245007
• PubChem CID: 16397250

理论计算性质

• Acid pKa: 9.326772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2306576
• LogD (pH = 7.4): 4.225673
• Log P: 3.9974096
• 摩尔折射率: 106.1245 cm^3
• 极化性: 40.792835 Å^3
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 8
• 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