(2S)-3-methyl-2-{2-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]acetamido}butanoic acid

• ChemBase编号: 207183
• 分子式: C23H28N2O7
• 平均质量: 444.47762
• 单一同位素质量: 444.18965125
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)C
• Canonical SMILES: O=C(COc1cc(C)cc2c1c1CCCCc1c(=O)o2)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C23H28N2O7/c1-12(2)21(22(28)29)25-18(26)10-24-19(27)11-31-16-8-13(3)9-17-20(16)14-6-4-5-7-15(14)23(30)32-17/h8-9,12,21H,4-7,10-11H2,1-3H3,(H,24,27)(H,25,26)(H,28,29)/t21-/m0/s1
• InChIKey: QWMFPOQOALOHMZ-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-{2-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]acetamido}butanoic acid
• IUPAC传统名: (2S)-3-methyl-2-{2-[2-({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]acetamido}butanoic acid

登记号

• PubChem SID: 164263093
• PubChem CID: 1778307

理论计算性质

• Acid pKa: 3.5890338
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.07720776
• LogD (pH = 7.4): -1.3636979
• Log P: 1.9831425
• 摩尔折射率: 114.273 cm^3
• 极化性: 44.38085 Å^3
• 极化表面积: 131.03 Å^2
• 可自由旋转的化学键: 8
• 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