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

• ChemBase编号: 197436
• 分子式: C25H22N2O6
• 平均质量: 446.45198
• 单一同位素质量: 446.14778643
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c4c1cccc4)cc3)CCC2
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C25H22N2O6/c28-23(27-21(24(29)30)10-14-12-26-20-7-2-1-4-16(14)20)13-32-15-8-9-18-17-5-3-6-19(17)25(31)33-22(18)11-15/h1-2,4,7-9,11-12,21,26H,3,5-6,10,13H2,(H,27,28)(H,29,30)/t21-/m0/s1
• InChIKey: FNFQCEGHMNKYIA-NRFANRHFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253346
• PubChem CID: 1751100

理论计算性质

• Acid pKa: 3.5348887
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0399203
• LogD (pH = 7.4): -0.366642
• Log P: 2.998029
• 摩尔折射率: 118.5372 cm^3
• 极化性: 46.898273 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

• 简要说明: L-isomer
• 分类: Derivatives & analogs of Natural Compounds