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

• ChemBase编号: 196569
• 分子式: C25H22N2O3
• 平均质量: 398.45378
• 单一同位素质量: 398.16304257
• SMILES: c12c(C[C@H](N(C1c1c3c(ccc1)cccc3)C(=O)C)C(=O)OC)c1c([nH]2)cccc1
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(C(N1C(=O)C)c1cccc3c1cccc3)[nH]c1c2cccc1
• InChI: InChI=1S/C25H22N2O3/c1-15(28)27-22(25(29)30-2)14-20-18-11-5-6-13-21(18)26-23(20)24(27)19-12-7-9-16-8-3-4-10-17(16)19/h3-13,22,24,26H,14H2,1-2H3/t22-,24?/m0/s1
• InChIKey: GPMKIVBXSCDHJV-OWJIYDKWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252479
• PubChem CID: 16398809

理论计算性质

• Acid pKa: 15.16912
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.809739
• LogD (pH = 7.4): 3.809739
• Log P: 3.809739
• 摩尔折射率: 114.4775 cm^3
• 极化性: 46.81128 Å^3
• 极化表面积: 62.4 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