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

• ChemBase编号: 198183
• 分子式: C26H24N2O6
• 平均质量: 460.47856
• 单一同位素质量: 460.1634365
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(C(=O)N[C@H](C(=O)O)Cc1c[nH]c4c1cccc4)C)cc3)CCC2
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)c1c2CCC1)C)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H24N2O6/c1-14(33-16-9-10-19-18-6-4-7-20(18)26(32)34-23(19)12-16)24(29)28-22(25(30)31)11-15-13-27-21-8-3-2-5-17(15)21/h2-3,5,8-10,12-14,22,27H,4,6-7,11H2,1H3,(H,28,29)(H,30,31)/t14?,22-/m0/s1
• InChIKey: HLTYOSXGJALPLI-JDMGRSRBSA-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)propanamido]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)propanamido]propanoic acid

登记号

• PubChem SID: 164254093
• PubChem CID: 16399120

理论计算性质

• Acid pKa: 3.5915387
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.663274
• LogD (pH = 7.4): 0.22081834
• Log P: 3.5667932
• 摩尔折射率: 123.0311 cm^3
• 极化性: 48.736828 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: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds