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

• ChemBase编号: 195569
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: N1(C(c2c(C[C@H]1C(=O)OC)c1c([nH]2)cccc1)C)C(=O)c1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(C(N1C(=O)c1ccccc1)C)[nH]c1c2cccc1
• InChI: InChI=1S/C21H20N2O3/c1-13-19-16(15-10-6-7-11-17(15)22-19)12-18(21(25)26-2)23(13)20(24)14-8-4-3-5-9-14/h3-11,13,18,22H,12H2,1-2H3/t13?,18-/m0/s1
• InChIKey: VZKPMJUPFWRIDG-UWBLVGDVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251479
• PubChem CID: 16398605

理论计算性质

• Acid pKa: 15.286422
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3067715
• LogD (pH = 7.4): 3.3067718
• Log P: 3.3067718
• 摩尔折射率: 98.8338 cm^3
• 极化性: 39.03964 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