1-(2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetyl)piperidine-3-carboxylic acid

• ChemBase编号: 217655
• 分子式: C23H27NO6
• 平均质量: 413.46358
• 单一同位素质量: 413.18383759
• SMILES: c1(c(c2c(oc1=O)cc(cc2OCC(=C)C)C)C)CC(=O)N1C[C@H](C(=O)O)CCC1
• Canonical SMILES: CC(=C)COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)N1CCC[C@H](C1)C(=O)O
• InChI: InChI=1S/C23H27NO6/c1-13(2)12-29-18-8-14(3)9-19-21(18)15(4)17(23(28)30-19)10-20(25)24-7-5-6-16(11-24)22(26)27/h8-9,16H,1,5-7,10-12H2,2-4H3,(H,26,27)
• InChIKey: VWUBSDVQWCDWIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetyl)piperidine-3-carboxylic acid

登记号

• PubChem SID: 164273565
• PubChem CID: 16407654

理论计算性质

• Acid pKa: 3.8022363
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.10238
• LogD (pH = 7.4): -0.45893592
• Log P: 2.8024204
• 摩尔折射率: 111.2467 cm^3
• 极化性: 42.86548 Å^3
• 极化表面积: 93.14 Å^2
• 可自由旋转的化学键: 6
• 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