(2S,3R)-2-(2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-3-methylpentanoic acid

• ChemBase编号: 206852
• 分子式: C25H31NO6
• 平均质量: 441.51674
• 单一同位素质量: 441.21513772
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)[C@@H](CC)C)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C)C
• InChI: InChI=1S/C25H31NO6/c1-8-12(2)20(23(28)29)26-19(27)10-16-13(3)15-9-17-18(25(5,6)7)11-31-21(17)14(4)22(15)32-24(16)30/h9,11-12,20H,8,10H2,1-7H3,(H,26,27)(H,28,29)/t12-,20+/m1/s1
• InChIKey: PQLNJRAYEBABCS-ODXCJYRJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262762
• PubChem CID: 1777391

理论计算性质

• Acid pKa: 3.5626361
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6843915
• LogD (pH = 7.4): 1.2600603
• Log P: 4.6157775
• 摩尔折射率: 119.8963 cm^3
• 极化性: 47.4262 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