(2S)-3-(1H-indol-3-yl)-2-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]propanoic acid

• ChemBase编号: 195234
• 分子式: C26H24N2O6
• 平均质量: 460.47856
• 单一同位素质量: 460.1634365
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)CCC3
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)COc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C26H24N2O6/c1-14-22(10-9-18-17-6-4-7-19(17)26(32)34-24(14)18)33-13-23(29)28-21(25(30)31)11-15-12-27-20-8-3-2-5-16(15)20/h2-3,5,8-10,12,21,27H,4,6-7,11,13H2,1H3,(H,28,29)(H,30,31)/t21-/m0/s1
• InChIKey: MYRTWMRQFUVQHY-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-(1H-indol-3-yl)-2-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]propanoic acid
• IUPAC传统名: (2S)-3-(1H-indol-3-yl)-2-[2-({6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetamido]propanoic acid

登记号

• PubChem SID: 164251144
• PubChem CID: 1748544

理论计算性质

• Acid pKa: 3.6262887
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.641459
• LogD (pH = 7.4): 0.17776527
• Log P: 3.5114503
• 摩尔折射率: 123.5784 cm^3
• 极化性: 48.6629 Å^3
• 极化表面积: 117.72 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