(2R)-1-{2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 200595
• 分子式: C19H21NO6
• 平均质量: 359.37314
• 单一同位素质量: 359.1368874
• SMILES: N1(C(=O)COc2c3c(cc(=O)oc3cc(c2)C)CC)[C@@H](C(=O)O)CCC1
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)N1CCC[C@@H]1C(=O)O)cc(c2)C
• InChI: InChI=1S/C19H21NO6/c1-3-12-9-17(22)26-15-8-11(2)7-14(18(12)15)25-10-16(21)20-6-4-5-13(20)19(23)24/h7-9,13H,3-6,10H2,1-2H3,(H,23,24)/t13-/m1/s1
• InChIKey: NAVWWJGPEUWRJI-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-{2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2R)-1-{2-[(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy]acetyl}pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164256505
• PubChem CID: 6569556

理论计算性质

• 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
• Acid pKa: 3.1478589
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22891265
• LogD (pH = 7.4): -1.3569696
• Log P: 2.097203
• 摩尔折射率: 93.0071 cm^3
• 极化性: 35.78272 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds