methyl (3S)-2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase编号: 197025
• 分子式: C28H26N2O6
• 平均质量: 486.51584
• 单一同位素质量: 486.17908656
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)COc1c2c3c(c(=O)oc2cc(c1)C)CCC3
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(CN1C(=O)COc1cc(C)cc3c1c1CCCc1c(=O)o3)[nH]c1c2cccc1
• InChI: InChI=1S/C28H26N2O6/c1-15-10-23(26-17-7-5-8-18(17)27(32)36-24(26)11-15)35-14-25(31)30-13-21-19(12-22(30)28(33)34-2)16-6-3-4-9-20(16)29-21/h3-4,6,9-11,22,29H,5,7-8,12-14H2,1-2H3/t22-/m0/s1
• InChIKey: PRHLVRMUEIFWNO-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (3S)-2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC传统名: methyl (3S)-2-[2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)acetyl]-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

登记号

• PubChem SID: 164252935
• PubChem CID: 16398893

理论计算性质

• Acid pKa: 15.320338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5522487
• LogD (pH = 7.4): 3.5522487
• Log P: 3.5522487
• 摩尔折射率: 131.6763 cm^3
• 极化性: 51.864925 Å^3
• 极化表面积: 97.93 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

• 分类: Derivatives & analogs of Natural Compounds