(2S)-1-{2-[(3-hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 204388
• 分子式: C24H31NO6
• 平均质量: 429.50604
• 单一同位素质量: 429.21513772
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N1[C@H](C(=O)O)CCC1)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C24H31NO6/c1-4-5-6-7-9-18-15(2)17-11-12-20(16(3)22(17)31-24(18)29)30-14-21(26)25-13-8-10-19(25)23(27)28/h11-12,19H,4-10,13-14H2,1-3H3,(H,27,28)/t19-/m0/s1
• InChIKey: DRRLBGGHLHMLTN-IBGZPJMESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260298
• PubChem CID: 11875872

理论计算性质

• Acid pKa: 3.34749
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1333313
• LogD (pH = 7.4): 0.85542756
• Log P: 4.271028
• 摩尔折射率: 115.7682 cm^3
• 极化性: 44.946167 Å^3
• 极化表面积: 93.14 Å^2
• 可自由旋转的化学键: 9
• 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