(2S)-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]pyrrolidine-2-carboxylic acid

• ChemBase编号: 217043
• 分子式: C25H29NO7
• 平均质量: 455.50026
• 单一同位素质量: 455.19440227
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)N2[C@H](C(=O)O)CCC2)OC(CC1)(C)C
• Canonical SMILES: O=C(N1CCC[C@H]1C(=O)O)COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C25H29NO7/c1-25(2)10-9-16-18(33-25)12-19(31-13-20(27)26-11-5-8-17(26)23(28)29)21-14-6-3-4-7-15(14)24(30)32-22(16)21/h12,17H,3-11,13H2,1-2H3,(H,28,29)/t17-/m0/s1
• InChIKey: LOANKDLVQKMYIN-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-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]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-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]pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164272953
• PubChem CID: 16407181

理论计算性质

• Acid pKa: 2.9725852
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.49661657
• LogD (pH = 7.4): -0.4936445
• Log P: 2.9841123
• 摩尔折射率: 118.5526 cm^3
• 极化性: 46.052006 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