(1S,3R)-1-phenyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase编号: 187058
• 分子式: C18H16N2O2
• 平均质量: 292.33184
• 单一同位素质量: 292.12117776
• SMILES: c12c(c3c([nH]1)cccc3)C[C@@H](N[C@H]2c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1N[C@@H](c2ccccc2)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C18H16N2O2/c21-18(22)15-10-13-12-8-4-5-9-14(12)19-17(13)16(20-15)11-6-2-1-3-7-11/h1-9,15-16,19-20H,10H2,(H,21,22)/t15-,16+/m1/s1
• InChIKey: ZJSUEWDIHUPPRO-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-1-phenyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC传统名: (1S,3R)-1-phenyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

登记号

• PubChem SID: 164242968
• PubChem CID: 698119

理论计算性质

• Acid pKa: 1.972772
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.60331637
• LogD (pH = 7.4): 0.567933
• Log P: 0.6034089
• 摩尔折射率: 83.6923 cm^3
• 极化性: 33.815914 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Trans Isomer
• 分类: Derivatives & analogs of Natural Compounds