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

• ChemBase编号: 199839
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)CN1CCCCCC1
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(CN1C(=O)CN1CCCCCC1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H27N3O3/c1-27-21(26)19-12-16-15-8-4-5-9-17(15)22-18(16)13-24(19)20(25)14-23-10-6-2-3-7-11-23/h4-5,8-9,19,22H,2-3,6-7,10-14H2,1H3/t19-/m0/s1
• InChIKey: FKZBLEDLBOMWSA-IBGZPJMESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255749
• PubChem CID: 6351398

理论计算性质

• Acid pKa: 15.358082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20109342
• LogD (pH = 7.4): 1.5574402
• Log P: 2.2224555
• 摩尔折射率: 103.9165 cm^3
• 极化性: 41.507366 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4
• 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