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

• ChemBase编号: 216677
• 分子式: C23H27NO6
• 平均质量: 413.46358
• 单一同位素质量: 413.18383759
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OCC=C(C)C)CC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: CC(=CCOc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N1CCC[C@H]1C(=O)O)C
• InChI: InChI=1S/C23H27NO6/c1-13(2)9-11-29-19-8-7-16-14(3)17(23(28)30-21(16)15(19)4)12-20(25)24-10-5-6-18(24)22(26)27/h7-9,18H,5-6,10-12H2,1-4H3,(H,26,27)/t18-/m0/s1
• InChIKey: HBICPBGXMYDRNB-SFHVURJKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272587
• PubChem CID: 11920947

理论计算性质

• 摩尔折射率: 112.0632 cm^3
• 极化性: 42.865417 Å^3
• 极化表面积: 93.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.3652053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.93496376
• LogD (pH = 7.4): -0.35567686
• Log P: 3.0557745

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds