methyl 2-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)acetate

• ChemBase编号: 220829
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)OC)C2
• Canonical SMILES: COC(=O)CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C15H17N3O3/c1-21-14(19)8-16-15(20)18-7-6-11-10-4-2-3-5-12(10)17-13(11)9-18/h2-5,17H,6-9H2,1H3,(H,16,20)
• InChIKey: CJYVYBMYNGFABX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)acetate
• IUPAC传统名: methyl 2-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}acetate

登记号

• PubChem SID: 164276739
• PubChem CID: 42506894

理论计算性质

• Acid pKa: 14.752256
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.71419644
• LogD (pH = 7.4): 0.71419644
• Log P: 0.71419644
• 摩尔折射率: 77.5726 cm^3
• 极化性: 30.79602 Å^3
• 极化表面积: 74.43 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

• 分类: Derivatives & analogs of Natural Compounds