methyl 1-(pyridin-3-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase编号: 185486
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)C1NC(c2cccnc2)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C18H17N3O2/c1-23-18(22)15-9-13-12-6-2-3-7-14(12)20-17(13)16(21-15)11-5-4-8-19-10-11/h2-8,10,15-16,20-21H,9H2,1H3
• InChIKey: VOMJKYKNVFYOMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(pyridin-3-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC传统名: methyl 1-(pyridin-3-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

登记号

• PubChem SID: 164241396
• PubChem CID: 3768044

理论计算性质

• Acid pKa: 15.183832
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9646245
• LogD (pH = 7.4): 1.9922849
• Log P: 1.9926476
• 摩尔折射率: 86.3045 cm^3
• 极化性: 34.999474 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: 2 Isomers 4:3
• 分类: Rare Derivatives of Natural Compounds