ethyl (1S)-6-methoxy-2-{[2-(methoxycarbonyl)phenyl]carbamoyl}-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1-carboxylate

• ChemBase编号: 205588
• 分子式: C25H27N3O6
• 平均质量: 465.49838
• 单一同位素质量: 465.1899856
• SMILES: c12[C@](N(C(=O)Nc3c(C(=O)OC)cccc3)CCc1c1c([nH]2)ccc(c1)OC)(C(=O)OCC)C
• Canonical SMILES: CCOC(=O)[C@@]1(C)N(CCc2c1[nH]c1c2cc(cc1)OC)C(=O)Nc1ccccc1C(=O)OC
• InChI: InChI=1S/C25H27N3O6/c1-5-34-23(30)25(2)21-16(18-14-15(32-3)10-11-20(18)26-21)12-13-28(25)24(31)27-19-9-7-6-8-17(19)22(29)33-4/h6-11,14,26H,5,12-13H2,1-4H3,(H,27,31)/t25-/m0/s1
• InChIKey: BRPAJOOMBBICLP-VWLOTQADSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (1S)-6-methoxy-2-{[2-(methoxycarbonyl)phenyl]carbamoyl}-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1-carboxylate
• IUPAC传统名: ethyl (1S)-6-methoxy-2-{[2-(methoxycarbonyl)phenyl]carbamoyl}-1-methyl-3H,4H,9H-pyrido[3,4-b]indole-1-carboxylate

登记号

• PubChem SID: 164261498
• PubChem CID: 16401411

理论计算性质

• Acid pKa: 11.712273
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.2291
• LogD (pH = 7.4): 4.2290807
• Log P: 4.2291007
• 摩尔折射率: 126.8267 cm^3
• 极化性: 49.167393 Å^3
• 极化表面积: 109.96 Å^2
• 可自由旋转的化学键: 7
• 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