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-4-carboxamide

• ChemBase编号: 216338
• 分子式: C25H30N2O6
• 平均质量: 454.5155
• 单一同位素质量: 454.21038669
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)N2CCC(C(=O)N)CC2)OC(CC1)(C)C
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C25H30N2O6/c1-25(2)9-6-17-18(33-25)12-19(21-15-4-3-5-16(15)24(30)32-22(17)21)31-13-20(28)27-10-7-14(8-11-27)23(26)29/h12,14H,3-11,13H2,1-2H3,(H2,26,29)
• InChIKey: AHVPNHVSYCOCCN-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-4-carboxamide
• 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-4-carboxamide

登记号

• PubChem SID: 164272248
• PubChem CID: 16406719

理论计算性质

• Acid pKa: 15.627179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7099743
• LogD (pH = 7.4): 1.7099746
• Log P: 1.7099746
• 摩尔折射率: 120.7848 cm^3
• 极化性: 46.724495 Å^3
• 极化表面积: 108.16 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