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

• ChemBase编号: 198121
• 分子式: C28H26N2O8
• 平均质量: 518.51464
• 单一同位素质量: 518.1689158
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)COc1cc2oc(=O)c(c(c2cc1)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)N1Cc2[nH]c3c(c2C[C@H]1C(=O)OC)cccc3
• InChI: InChI=1S/C28H26N2O8/c1-15-17-9-8-16(10-24(17)38-27(33)19(15)12-26(32)35-2)37-14-25(31)30-13-22-20(11-23(30)28(34)36-3)18-6-4-5-7-21(18)29-22/h4-10,23,29H,11-14H2,1-3H3/t23-/m0/s1
• InChIKey: GBYBBTSUQZANQP-QHCPKHFHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254031
• PubChem CID: 16399103

理论计算性质

• Acid pKa: 15.320421
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3282056
• LogD (pH = 7.4): 2.3282056
• Log P: 2.3282056
• 摩尔折射率: 134.8718 cm^3
• 极化性: 53.463257 Å^3
• 极化表面积: 124.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

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