1-(3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanoyl)piperidine-3-carboxylic acid

• ChemBase编号: 218071
• 分子式: C25H31NO7
• 平均质量: 457.51614
• 单一同位素质量: 457.21005234
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CC(C(=O)O)CCC1)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)N1CCCC(C1)C(=O)O)c(=O)o2
• InChI: InChI=1S/C25H31NO7/c1-14-16(7-8-20(27)26-11-5-6-15(13-26)23(28)29)24(30)32-22-17-9-10-25(2,3)33-18(17)12-19(31-4)21(14)22/h12,15H,5-11,13H2,1-4H3,(H,28,29)
• InChIKey: LGMJHIIQTGTXJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanoyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(3-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}propanoyl)piperidine-3-carboxylic acid

登记号

• PubChem SID: 164273981
• PubChem CID: 16408052

理论计算性质

• Acid pKa: 3.898504
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1756821
• LogD (pH = 7.4): -0.43150833
• Log P: 2.7828941
• 摩尔折射率: 120.7926 cm^3
• 极化性: 46.768524 Å^3
• 极化表面积: 102.37 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: Derivatives & analogs of Natural Compounds