9-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy}-5,5-dimethyl-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one

• ChemBase编号: 218645
• 分子式: C25H32N2O6
• 平均质量: 456.53138
• 单一同位素质量: 456.22603675
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)N2CCN(CC2)CCO)OC(CC1)(C)C
• Canonical SMILES: OCCN1CCN(CC1)C(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C25H32N2O6/c1-25(2)7-6-18-19(33-25)14-20(22-16-4-3-5-17(16)24(30)32-23(18)22)31-15-21(29)27-10-8-26(9-11-27)12-13-28/h14,28H,3-13,15H2,1-2H3
• InChIKey: VUPLHOYYWADMEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy}-5,5-dimethyl-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-16-one
• IUPAC传统名: 9-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy}-5,5-dimethyl-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-16-one

登记号

• PubChem SID: 164274555
• PubChem CID: 16408598

理论计算性质

• Acid pKa: 15.548777
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3432576
• LogD (pH = 7.4): 1.5157588
• Log P: 1.6008242
• 摩尔折射率: 122.9231 cm^3
• 极化性: 47.645763 Å^3
• 极化表面积: 88.54 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