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

• ChemBase编号: 198426
• 分子式: C23H27NO6
• 平均质量: 413.46358
• 单一同位素质量: 413.18383759
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)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)oc(c1C)C)C
• InChI: InChI=1S/C23H27NO6/c1-6-11(2)21(22(26)27)24-20(25)8-7-15-13(4)17-9-16-12(3)14(5)29-18(16)10-19(17)30-23(15)28/h9-11,21H,6-8H2,1-5H3,(H,24,25)(H,26,27)/t11-,21+/m1/s1
• InChIKey: RTMWZVZZSDUVRP-FIKIJFGZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254336
• PubChem CID: 1802339

理论计算性质

• Acid pKa: 3.5870574
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8069495
• LogD (pH = 7.4): 0.3673178
• Log P: 3.7148514
• 摩尔折射率: 110.9811 cm^3
• 极化性: 43.748837 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