(2S)-1-(2-{[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetyl)-4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase编号: 213623
• 分子式: C24H23NO9
• 平均质量: 469.44072
• 单一同位素质量: 469.13728132
• SMILES: N1([C@H](C(=O)O)CC(C1)O)C(=O)COc1cc2c(C(=O)/C(=C/c3cc(c(cc3)OC)OC)/O2)cc1
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N1CC(C[C@H]1C(=O)O)O
• InChI: InChI=1S/C24H23NO9/c1-31-18-6-3-13(7-20(18)32-2)8-21-23(28)16-5-4-15(10-19(16)34-21)33-12-22(27)25-11-14(26)9-17(25)24(29)30/h3-8,10,14,17,26H,9,11-12H2,1-2H3,(H,29,30)/b21-8-/t14?,17-/m0/s1
• InChIKey: HMDKXOPIHITFPB-YWVMSBELSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(2-{[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetyl)-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-(2-{[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}acetyl)-4-hydroxypyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164269533
• PubChem CID: 16405146

理论计算性质

• Acid pKa: 3.0099368
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -1.6578187
• LogD (pH = 7.4): -2.6777077
• Log P: 0.7956928
• 摩尔折射率: 118.8249 cm^3
• 极化性: 45.622555 Å^3
• 极化表面积: 131.83 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