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

• ChemBase编号: 201036
• 分子式: C18H19NO6
• 平均质量: 345.34656
• 单一同位素质量: 345.12123733
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C18H19NO6/c1-10-12-6-5-11(24-2)8-15(12)25-18(23)13(10)9-16(20)19-7-3-4-14(19)17(21)22/h5-6,8,14H,3-4,7,9H2,1-2H3,(H,21,22)/t14-/m0/s1
• InChIKey: DSKXDXAEQZHOMX-AWEZNQCLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256946
• PubChem CID: 6545518

理论计算性质

• Acid pKa: 3.338447
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.96520513
• LogD (pH = 7.4): -2.236563
• Log P: 1.1811069
• 摩尔折射率: 87.9038 cm^3
• 极化性: 34.025383 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