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

• ChemBase编号: 201215
• 分子式: C20H23NO6
• 平均质量: 373.39972
• 单一同位素质量: 373.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C20H23NO6/c1-11-13-6-8-16(26-3)12(2)18(13)27-20(25)14(11)7-9-17(22)21-10-4-5-15(21)19(23)24/h6,8,15H,4-5,7,9-10H2,1-3H3,(H,23,24)/t15-/m0/s1
• InChIKey: DLMATRNKFRTDDR-HNNXBMFYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257125
• PubChem CID: 6351524

理论计算性质

• Acid pKa: 3.4972084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14469694
• LogD (pH = 7.4): -1.237133
• Log P: 2.139097
• 摩尔折射率: 97.546 cm^3
• 极化性: 37.61347 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

• 分类: Derivatives & analogs of Natural Compounds