(2R)-3-(methylsulfanyl)-2-[2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]propanoic acid

• ChemBase编号: 216436
• 分子式: C22H27NO7S
• 平均质量: 449.51728
• 单一同位素质量: 449.15082321
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)N[C@H](C(=O)O)CSC)OC(CC1)(C)C
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C22H27NO7S/c1-11-12(2)21(27)29-19-13-6-7-22(3,4)30-15(13)8-16(18(11)19)28-9-17(24)23-14(10-31-5)20(25)26/h8,14H,6-7,9-10H2,1-5H3,(H,23,24)(H,25,26)/t14-/m0/s1
• InChIKey: AGEULVVWOXRTAK-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3-(methylsulfanyl)-2-[2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]propanoic acid
• IUPAC传统名: (2R)-3-(methylsulfanyl)-2-[2-({3,4,8,8-tetramethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]propanoic acid

登记号

• PubChem SID: 164272346
• PubChem CID: 16406775

理论计算性质

• Acid pKa: 2.991251
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.25105304
• LogD (pH = 7.4): -0.754027
• Log P: 2.7215965
• 摩尔折射率: 115.841 cm^3
• 极化性: 45.054626 Å^3
• 极化表面积: 111.16 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