3-{9-hydroxy-1,3-dioxo-4-phenyl-1H,2H,3H,6H-pyrrolo[3,4-c]carbazol-6-yl}propanoic acid

• ChemBase编号: 4916
• 分子式: C23H16N2O5
• 平均质量: 400.38354
• 单一同位素质量: 400.10592162
• SMILES: O=C(O)CCn1c2c(c3c1ccc(O)c3)c1c(=O)[nH]c(=O)c1c(c2)c1ccccc1
• Canonical SMILES: OC(=O)CCn1c2ccc(cc2c2c1cc(c1ccccc1)c1c2c(=O)[nH]c1=O)O
• InChI: InChI=1S/C23H16N2O5/c26-13-6-7-16-15(10-13)19-17(25(16)9-8-18(27)28)11-14(12-4-2-1-3-5-12)20-21(19)23(30)24-22(20)29/h1-7,10-11,26H,8-9H2,(H,27,28)(H,24,29,30)
• InChIKey: JDARUOOLJCFUOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{9-hydroxy-1,3-dioxo-4-phenyl-1H,2H,3H,6H-pyrrolo[3,4-c]carbazol-6-yl}propanoic acid
• IUPAC传统名: 3-{9-hydroxy-1,3-dioxo-4-phenyl-2H-pyrrolo[3,4-c]carbazol-6-yl}propanoic acid
• 别名: 3-(9-HYDROXY-1,3-DIOXO-4-PHENYL-2,3-DIHYDROPYRROLO[3,4-C]CARBAZOL-6(1H)-YL)PROPANOIC ACID

登记号

• PubChem SID: 160968348; 99443736
• PubChem CID: 9978312

理论计算性质

JChem

• Acid pKa: 4.0738287
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6536366
• LogD (pH = 7.4): -0.09561045
• Log P: 3.093395
• 摩尔折射率: 109.5268 cm^3
• 极化性: 44.428764 Å^3
• 极化表面积: 108.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.09
• LOG S: -4.37
• 溶解度: 1.72e-02 g/l

详细说明

DrugBank - DB07265

Drug information: experimental