methyl 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-carboxylate

• ChemBase编号: 219172
• 分子式: C26H31NO7
• 平均质量: 469.52684
• 单一同位素质量: 469.21005234
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)N2CCC(C(=O)OC)CC2)OC(CC1)(C)C
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C26H31NO7/c1-26(2)10-7-18-19(34-26)13-20(22-16-5-4-6-17(16)25(30)33-23(18)22)32-14-21(28)27-11-8-15(9-12-27)24(29)31-3/h13,15H,4-12,14H2,1-3H3
• InChIKey: KOHBIGCDDDBASV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 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-carboxylate
• IUPAC传统名: methyl 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-carboxylate

登记号

• PubChem SID: 164275082
• PubChem CID: 16409090

理论计算性质

• Acid pKa: 16.585102
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6628113
• LogD (pH = 7.4): 2.6628113
• Log P: 2.6628113
• 摩尔折射率: 123.7317 cm^3
• 极化性: 48.12927 Å^3
• 极化表面积: 91.37 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