4-[2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)acetyl]piperazin-2-one

• ChemBase编号: 219710
• 分子式: C24H28N2O6
• 平均质量: 440.48892
• 单一同位素质量: 440.19473663
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)N2CC(=O)NCC2)OC(CC1)(C)C
• Canonical SMILES: O=C1NCCN(C1)C(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C24H28N2O6/c1-24(2)8-7-16-17(32-24)11-18(30-13-20(28)26-10-9-25-19(27)12-26)21-14-5-3-4-6-15(14)23(29)31-22(16)21/h11H,3-10,12-13H2,1-2H3,(H,25,27)
• InChIKey: ANDIZMWDTUJBAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)acetyl]piperazin-2-one
• IUPAC传统名: 4-[2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)acetyl]piperazin-2-one

登记号

• PubChem SID: 164275620
• PubChem CID: 16409602

理论计算性质

• Acid pKa: 13.157606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6115671
• LogD (pH = 7.4): 1.6115664
• Log P: 1.6115671
• 摩尔折射率: 116.0162 cm^3
• 极化性: 44.891426 Å^3
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 3
• 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