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

• ChemBase编号: 195823
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: c12c(C[C@H](N(C1c1ccc(cc1)C(C)C)C(=O)C)C(=O)OC)c1c([nH]2)cccc1
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(C(N1C(=O)C)c1ccc(cc1)C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C24H26N2O3/c1-14(2)16-9-11-17(12-10-16)23-22-19(18-7-5-6-8-20(18)25-22)13-21(24(28)29-4)26(23)15(3)27/h5-12,14,21,23,25H,13H2,1-4H3/t21-,23?/m0/s1
• InChIKey: RBUVPDKGQPTHGM-BBQAJUCSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251733
• PubChem CID: 16398657

理论计算性质

• Acid pKa: 15.169613
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0652714
• LogD (pH = 7.4): 4.0652714
• Log P: 4.0652714
• 摩尔折射率: 112.2181 cm^3
• 极化性: 44.710026 Å^3
• 极化表面积: 62.4 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

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