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)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

• ChemBase编号: 213815
• 分子式: C26H32N2O6
• 平均质量: 468.54208
• 单一同位素质量: 468.22603675
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)NCCCN2C(=O)CCC2)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2)NCCCN1CCCC1=O
• InChI: InChI=1S/C26H32N2O6/c1-26(2)10-9-18-19(34-26)14-20(23-16-6-3-7-17(16)25(31)33-24(18)23)32-15-21(29)27-11-5-13-28-12-4-8-22(28)30/h14H,3-13,15H2,1-2H3,(H,27,29)
• InChIKey: VWXQZAJXCZXWRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• IUPAC传统名: 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)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

登记号

• PubChem SID: 164269725
• PubChem CID: 4868969

理论计算性质

• Acid pKa: 14.849421
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7526318
• LogD (pH = 7.4): 1.7526321
• Log P: 1.7526321
• 摩尔折射率: 125.735 cm^3
• 极化性: 48.558456 Å^3
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 7
• 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