(2S,3R)-2-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)-3-methylpentanoic acid

• ChemBase编号: 200893
• 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(c2)c(co1)C)C)CCC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)C
• InChI: InChI=1S/C22H25NO6/c1-5-11(2)20(21(25)26)23-19(24)7-6-14-13(4)16-8-15-12(3)10-28-17(15)9-18(16)29-22(14)27/h8-11,20H,5-7H2,1-4H3,(H,23,24)(H,25,26)/t11-,20+/m1/s1
• InChIKey: AODXGIFIDRWVLU-GIPWTMENSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256803
• PubChem CID: 1805874

理论计算性质

• Acid pKa: 3.5866628
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6070082
• LogD (pH = 7.4): 0.1676217
• Log P: 3.51529
• 摩尔折射率: 105.8314 cm^3
• 极化性: 41.988426 Å^3
• 极化表面积: 105.84 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