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

• ChemBase编号: 202121
• 分子式: C19H21NO6
• 平均质量: 359.37314
• 单一同位素质量: 359.1368874
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C19H21NO6/c1-10-12-5-7-15(21)11(2)17(12)26-19(25)13(10)6-8-16(22)20-9-3-4-14(20)18(23)24/h5,7,14,21H,3-4,6,8-9H2,1-2H3,(H,23,24)/t14-/m0/s1
• InChIKey: SXMNRLQIXOVXCY-AWEZNQCLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258031
• PubChem CID: 6351680

理论计算性质

• Acid pKa: 3.498987
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9757386E-4
• LogD (pH = 7.4): -1.4430683
• Log P: 1.9932029
• 摩尔折射率: 93.0637 cm^3
• 极化性: 35.71442 Å^3
• 极化表面积: 104.14 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