(2S,3R)-3-methyl-2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)pentanoic acid

• ChemBase编号: 201431
• 分子式: C22H25NO6
• 平均质量: 399.437
• 单一同位素质量: 399.16818753
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)[C@@H](CC)C)C)cc1c(c2C)occ1C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)C
• InChI: InChI=1S/C22H25NO6/c1-6-10(2)18(21(25)26)23-17(24)8-16-12(4)15-7-14-11(3)9-28-19(14)13(5)20(15)29-22(16)27/h7,9-10,18H,6,8H2,1-5H3,(H,23,24)(H,25,26)/t10-,18+/m1/s1
• InChIKey: UKPUTZQLKIBXPJ-MGNBDDOMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-3-methyl-2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)pentanoic acid
• IUPAC传统名: (2S,3R)-3-methyl-2-(2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)pentanoic acid

登记号

• PubChem SID: 164257341
• PubChem CID: 1759908

理论计算性质

• Acid pKa: 3.56361
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6536952
• LogD (pH = 7.4): 0.22874667
• Log P: 3.5841427
• 摩尔折射率: 106.2716 cm^3
• 极化性: 41.91424 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