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

• ChemBase编号: 206621
• 分子式: C19H21NO7
• 平均质量: 375.37254
• 单一同位素质量: 375.13180202
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2OC)OC)CC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C19H21NO7/c1-10-11-6-7-14(25-2)17(26-3)16(11)27-19(24)12(10)9-15(21)20-8-4-5-13(20)18(22)23/h6-7,13H,4-5,8-9H2,1-3H3,(H,22,23)/t13-/m0/s1
• InChIKey: VLJQMVXCAOXMRP-ZDUSSCGKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262531
• PubChem CID: 6352165

理论计算性质

• Acid pKa: 3.2603717
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1969615
• LogD (pH = 7.4): -2.4107623
• Log P: 1.0234357
• 摩尔折射率: 94.367 cm^3
• 极化性: 36.57864 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