1-[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]piperidine-4-carboxylic acid

• ChemBase编号: 217410
• 分子式: C26H31NO7
• 平均质量: 469.52684
• 单一同位素质量: 469.21005234
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)N2CCC(C(=O)O)CC2)OC(CC1)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)O)COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C26H31NO7/c1-26(2)10-7-18-19(34-26)13-20(22-16-5-3-4-6-17(16)25(31)33-23(18)22)32-14-21(28)27-11-8-15(9-12-27)24(29)30/h13,15H,3-12,14H2,1-2H3,(H,29,30)
• InChIKey: JGHXGXOTMPFPHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[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]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[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]piperidine-4-carboxylic acid

登记号

• PubChem SID: 164273320
• PubChem CID: 16407451

理论计算性质

• Acid pKa: 3.7834911
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2433441
• LogD (pH = 7.4): -0.3084003
• Log P: 2.9614859
• 摩尔折射率: 123.5636 cm^3
• 极化性: 47.883873 Å^3
• 极化表面积: 102.37 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