(2S,3R)-2-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-3-methylpentanoic acid

• ChemBase编号: 204447
• 分子式: C20H25NO7
• 平均质量: 391.415
• 单一同位素质量: 391.16310215
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2OC)OC)C
• InChI: InChI=1S/C20H25NO7/c1-6-10(2)16(19(23)24)21-15(22)9-13-11(3)12-7-8-14(26-4)18(27-5)17(12)28-20(13)25/h7-8,10,16H,6,9H2,1-5H3,(H,21,22)(H,23,24)/t10-,16+/m1/s1
• InChIKey: SDOKQOGLUWBLDW-HWPZZCPQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-3-methylpentanoic acid
• IUPAC传统名: (2S,3R)-2-[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]-3-methylpentanoic acid

登记号

• PubChem SID: 164260357
• PubChem CID: 1768775

理论计算性质

• Acid pKa: 3.436949
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.030628791
• LogD (pH = 7.4): -1.3104428
• Log P: 2.082834
• 摩尔折射率: 100.2745 cm^3
• 极化性: 39.118435 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 8
• 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