(2S)-1-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 200492
• 分子式: C19H21NO6
• 平均质量: 359.37314
• 单一同位素质量: 359.1368874
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OC)CC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C19H21NO6/c1-10-12-6-7-15(25-3)11(2)17(12)26-19(24)13(10)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-/m0/s1
• InChIKey: QSMWBKZZGXMYCO-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164256402
• PubChem CID: 6351481

理论计算性质

• Acid pKa: 3.3676808
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42392048
• LogD (pH = 7.4): -1.7163327
• Log P: 1.6945283
• 摩尔折射率: 92.945 cm^3
• 极化性: 35.78295 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