(2S,3R)-3-methyl-2-(2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)pentanoic acid

• ChemBase编号: 200870
• 分子式: C22H25NO6
• 平均质量: 399.437
• 单一同位素质量: 399.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)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)cc1c(c2)oc(c1C)C)C
• InChI: InChI=1S/C22H25NO6/c1-6-10(2)20(21(25)26)23-19(24)8-16-12(4)15-7-14-11(3)13(5)28-17(14)9-18(15)29-22(16)27/h7,9-10,20H,6,8H2,1-5H3,(H,23,24)(H,25,26)/t10-,20+/m1/s1
• InChIKey: NOHJPRJHIPDDHW-SBKAZYGRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-3-methyl-2-(2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)pentanoic acid
• IUPAC传统名: (2S,3R)-3-methyl-2-(2-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)pentanoic acid

登记号

• PubChem SID: 164256780
• PubChem CID: 1805802

理论计算性质

• Acid pKa: 3.5531466
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3297526
• LogD (pH = 7.4): -0.08854066
• Log P: 3.2702825
• 摩尔折射率: 106.3801 cm^3
• 极化性: 41.91164 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 6
• 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