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

• ChemBase编号: 204934
• 分子式: C18H19NO6
• 平均质量: 345.34656
• 单一同位素质量: 345.12123733
• SMILES: N1([C@H](C(=O)O)CCC1)C(=O)COc1cc2oc(=O)cc(c2cc1)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C18H19NO6/c1-2-11-8-17(21)25-15-9-12(5-6-13(11)15)24-10-16(20)19-7-3-4-14(19)18(22)23/h5-6,8-9,14H,2-4,7,10H2,1H3,(H,22,23)/t14-/m0/s1
• InChIKey: HCRYDULCGOGIKS-AWEZNQCLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260844
• PubChem CID: 6352010

理论计算性质

• Acid pKa: 3.2120185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6822142
• LogD (pH = 7.4): -1.8595232
• Log P: 1.5837815
• 摩尔折射率: 87.9659 cm^3
• 极化性: 34.025066 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

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds