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

• ChemBase编号: 198803
• 分子式: C20H25NO6
• 平均质量: 375.4156
• 单一同位素质量: 375.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2C)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(c2C)OC)C
• InChI: InChI=1S/C20H25NO6/c1-6-10(2)17(19(23)24)21-16(22)9-14-11(3)13-7-8-15(26-5)12(4)18(13)27-20(14)25/h7-8,10,17H,6,9H2,1-5H3,(H,21,22)(H,23,24)/t10-,17+/m1/s1
• InChIKey: UVVGZQXJIPLQFR-QGHHPUGFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254713
• PubChem CID: 1802779

理论计算性质

• Acid pKa: 3.5407066
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.80141634
• LogD (pH = 7.4): -0.60889876
• Log P: 2.7539265
• 摩尔折射率: 98.8525 cm^3
• 极化性: 38.32904 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 7
• 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