(2S)-1-[2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 207332
• 分子式: C19H21NO7
• 平均质量: 375.37254
• 单一同位素质量: 375.13180202
• SMILES: c1(c(c2c(oc1=O)cc(cc2OC)OC)C)CC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C19H21NO7/c1-10-12(9-16(21)20-6-4-5-13(20)18(22)23)19(24)27-15-8-11(25-2)7-14(26-3)17(10)15/h7-8,13H,4-6,9H2,1-3H3,(H,22,23)/t13-/m0/s1
• InChIKey: OMIYGLNIEPOZIV-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164263242
• PubChem CID: 6352280

理论计算性质

• Acid pKa: 3.1137233
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3344672
• LogD (pH = 7.4): -2.4359946
• Log P: 1.0234357
• 摩尔折射率: 94.367 cm^3
• 极化性: 36.577007 Å^3
• 极化表面积: 102.37 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