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

• ChemBase编号: 197747
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c12c(C[C@H](N(C1c1cnccc1)C(=O)C)C(=O)OC)c1c([nH]2)cccc1
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(C(N1C(=O)C)c1cccnc1)[nH]c1c2cccc1
• InChI: InChI=1S/C20H19N3O3/c1-12(24)23-17(20(25)26-2)10-15-14-7-3-4-8-16(14)22-18(15)19(23)13-6-5-9-21-11-13/h3-9,11,17,19,22H,10H2,1-2H3/t17-,19?/m0/s1
• InChIKey: YMCWCLRXXOQHBC-KKFHFHRHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253657
• PubChem CID: 16399026

理论计算性质

• Acid pKa: 15.168359
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5397608
• LogD (pH = 7.4): 1.6017244
• Log P: 1.60259
• 摩尔折射率: 95.8704 cm^3
• 极化性: 38.348434 Å^3
• 极化表面积: 75.29 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