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

• ChemBase编号: 219603
• 分子式: C24H29NO7
• 平均质量: 443.48956
• 单一同位素质量: 443.19440227
• SMILES: c1(c(c2c(oc1=O)c1c(OC(CC1)(C)C)cc2OC)C)CC(=O)N1CC(C(=O)O)CCC1
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)N1CCCC(C1)C(=O)O)c(=O)o2
• InChI: InChI=1S/C24H29NO7/c1-13-16(10-19(26)25-9-5-6-14(12-25)22(27)28)23(29)31-21-15-7-8-24(2,3)32-17(15)11-18(30-4)20(13)21/h11,14H,5-10,12H2,1-4H3,(H,27,28)
• InChIKey: IODXZCPYGKWGHT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275513
• PubChem CID: 16409499

理论计算性质

• Acid pKa: 3.8008568
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6369527
• LogD (pH = 7.4): -0.9236656
• Log P: 2.3383255
• 摩尔折射率: 116.1916 cm^3
• 极化性: 44.936466 Å^3
• 极化表面积: 102.37 Å^2
• 可自由旋转的化学键: 4
• 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