(2R)-1-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanoyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 201470
• 分子式: C20H23NO6
• 平均质量: 373.39972
• 单一同位素质量: 373.15253746
• SMILES: N1(C(=O)C(Oc2c(c3c(c(cc(=O)o3)CC)cc2)C)C)[C@@H](C(=O)O)CCC1
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)N1CCC[C@@H]1C(=O)O)C
• InChI: InChI=1S/C20H23NO6/c1-4-13-10-17(22)27-18-11(2)16(8-7-14(13)18)26-12(3)19(23)21-9-5-6-15(21)20(24)25/h7-8,10,12,15H,4-6,9H2,1-3H3,(H,24,25)/t12?,15-/m1/s1
• InChIKey: HIQXOQJXNWRHBJ-WPZCJLIBSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanoyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2R)-1-{2-[(4-ethyl-8-methyl-2-oxochromen-7-yl)oxy]propanoyl}pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164257380
• PubChem CID: 6569809

理论计算性质

• Acid pKa: 3.430083
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.60718703
• LogD (pH = 7.4): -0.72914594
• Log P: 2.6659672
• 摩尔折射率: 97.501 cm^3
• 极化性: 37.612934 Å^3
• 极化表面积: 93.14 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