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

• ChemBase编号: 190469
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: c12c(C[C@H](N(C1CCc1ccccc1)C(=O)C)C(=O)OC)c1c([nH]2)cccc1
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(C(N1C(=O)C)CCc1ccccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H24N2O3/c1-15(26)25-20(13-12-16-8-4-3-5-9-16)22-18(14-21(25)23(27)28-2)17-10-6-7-11-19(17)24-22/h3-11,20-21,24H,12-14H2,1-2H3/t20?,21-/m0/s1
• InChIKey: MDGISEDFHJJVBF-LBAQZLPGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246379
• PubChem CID: 16397532

理论计算性质

• Acid pKa: 15.280037
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.553492
• LogD (pH = 7.4): 3.5534923
• Log P: 3.5534923
• 摩尔折射率: 107.3833 cm^3
• 极化性: 42.950054 Å^3
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers (2:1)
• 分类: Derivatives & analogs of Natural Compounds