1-[2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetyl]piperidine-3-carboxylic acid

• ChemBase编号: 217764
• 分子式: C25H29NO7
• 平均质量: 455.50026
• 单一同位素质量: 455.19440227
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)N2CC(C(=O)O)CCC2)OC(CC1)(C)C
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C25H29NO7/c1-25(2)9-8-17-18(33-25)11-19(21-15-6-3-7-16(15)24(30)32-22(17)21)31-13-20(27)26-10-4-5-14(12-26)23(28)29/h11,14H,3-10,12-13H2,1-2H3,(H,28,29)
• InChIKey: QPSPEZZJMQSOLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetyl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-[2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetyl]piperidine-3-carboxylic acid

登记号

• PubChem SID: 164273674
• PubChem CID: 16407760

理论计算性质

• Acid pKa: 3.655752
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.83127844
• LogD (pH = 7.4): -0.64993703
• Log P: 2.6728246
• 摩尔折射率: 118.8086 cm^3
• 极化性: 46.052006 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