methyl (2S)-2-{[1-(2-ethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]formamido}-4-(methylsulfanyl)butanoate

• ChemBase编号: 215834
• 分子式: C26H27N3O4S
• 平均质量: 477.57528
• 单一同位素质量: 477.17222736
• SMILES: c12c(nc(C(=O)N[C@H](C(=O)OC)CCSC)cc1c1c([nH]2)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)c1nc(c2ccccc2OCC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C26H27N3O4S/c1-4-33-22-12-8-6-10-17(22)23-24-18(16-9-5-7-11-19(16)27-24)15-21(28-23)25(30)29-20(13-14-34-3)26(31)32-2/h5-12,15,20,27H,4,13-14H2,1-3H3,(H,29,30)/t20-/m0/s1
• InChIKey: ACIKLDFTEQPWDV-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[1-(2-ethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]formamido}-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl (2S)-2-{[1-(2-ethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]formamido}-4-(methylsulfanyl)butanoate

登记号

• PubChem SID: 164271744
• PubChem CID: 16406375

理论计算性质

• Acid pKa: 12.190105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.4096613
• LogD (pH = 7.4): 4.409656
• Log P: 4.4096622
• 摩尔折射率: 133.3307 cm^3
• 极化性: 55.213787 Å^3
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 10
• 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