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

• ChemBase编号: 205541
• 分子式: C27H26N2O6
• 平均质量: 474.50514
• 单一同位素质量: 474.17908656
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C)C
• Canonical SMILES: O=C(C(Oc1cc(C)cc2c1c1CCCc1c(=O)o2)C)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H26N2O6/c1-14-10-22(24-18-7-5-8-19(18)27(33)35-23(24)11-14)34-15(2)25(30)29-21(26(31)32)12-16-13-28-20-9-4-3-6-17(16)20/h3-4,6,9-11,13,15,21,28H,5,7-8,12H2,1-2H3,(H,29,30)(H,31,32)/t15?,21-/m0/s1
• InChIKey: DDVBTUDDYVURFL-FXMQYSIJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261451
• PubChem CID: 16401400

理论计算性质

• Acid pKa: 3.4962862
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.0849698
• LogD (pH = 7.4): 0.7037225
• Log P: 4.0802145
• 摩尔折射率: 128.0723 cm^3
• 极化性: 50.501896 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