6-{[2-(dimethylazaniumyl)ethoxy]carbonyl}-2,3-dimethyl-5-(2-methylprop-1-en-1-yl)cyclohex-3-ene-1-carboxylate

• ChemBase编号: 182870
• 分子式: C18H29NO4
• 平均质量: 323.42716
• 单一同位素质量: 323.20965841
• SMILES: C1(C(C(C=C(C1C)C)C=C(C)C)C(=O)OCC[NH+](C)C)C(=O)[O-]
• Canonical SMILES: C[NH+](CCOC(=O)C1C(C=C(C)C)C=C(C(C1C(=O)[O-])C)C)C
• InChI: InChI=1S/C18H29NO4/c1-11(2)9-14-10-12(3)13(4)15(17(20)21)16(14)18(22)23-8-7-19(5)6/h9-10,13-16H,7-8H2,1-6H3,(H,20,21)
• InChIKey: AZDHNVVDNXRURH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2-(dimethylazaniumyl)ethoxy]carbonyl}-2,3-dimethyl-5-(2-methylprop-1-en-1-yl)cyclohex-3-ene-1-carboxylate
• IUPAC传统名: 6-{[2-(dimethylammonio)ethoxy]carbonyl}-2,3-dimethyl-5-(2-methylprop-1-en-1-yl)cyclohex-3-ene-1-carboxylate

登记号

• PubChem SID: 164238780
• PubChem CID: 3832046

理论计算性质

• Acid pKa: 4.413028
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23378661
• LogD (pH = 7.4): -0.2387714
• Log P: -0.21555626
• 摩尔折射率: 113.8244 cm^3
• 极化性: 35.305984 Å^3
• 极化表面积: 70.87 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