(2R)-1-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 199418
• 分子式: C19H21NO6
• 平均质量: 359.37314
• 单一同位素质量: 359.1368874
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N1[C@@H](C(=O)O)CCC1)C)C
• Canonical SMILES: OC(=O)[C@H]1CCCN1C(=O)COc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C19H21NO6/c1-10-11(2)19(24)26-17-12(3)15(7-6-13(10)17)25-9-16(21)20-8-4-5-14(20)18(22)23/h6-7,14H,4-5,8-9H2,1-3H3,(H,22,23)/t14-/m1/s1
• InChIKey: CILMVYLOUANTLX-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2R)-1-{2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]acetyl}pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164255328
• PubChem CID: 6569026

理论计算性质

• Acid pKa: 3.347866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.089153774
• LogD (pH = 7.4): -1.367329
• Log P: 2.0481846
• 摩尔折射率: 92.7632 cm^3
• 极化性: 35.782543 Å^3
• 极化表面积: 93.14 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