(2S)-3-methyl-2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamido]butanoic acid

• ChemBase编号: 192660
• 分子式: C20H23NO6
• 平均质量: 373.39972
• 单一同位素质量: 373.15253746
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)N[C@H](C(=O)O)C(C)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)COc1cc(C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C20H23NO6/c1-10(2)18(19(23)24)21-16(22)9-26-14-7-11(3)8-15-17(14)12-5-4-6-13(12)20(25)27-15/h7-8,10,18H,4-6,9H2,1-3H3,(H,21,22)(H,23,24)/t18-/m0/s1
• InChIKey: MRKPIEDYLQYHHC-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamido]butanoic acid
• IUPAC传统名: (2S)-3-methyl-2-[2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)acetamido]butanoic acid

登记号

• PubChem SID: 164248570
• PubChem CID: 1784391

理论计算性质

• Acid pKa: 3.2427201
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.40678933
• LogD (pH = 7.4): -0.79376143
• Log P: 2.6438572
• 摩尔折射率: 96.8685 cm^3
• 极化性: 37.612835 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 6
• 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