ethyl (3aS,9aS,9bR)-2-(2-methoxyphenyl)-4-(4-nitrobenzoyl)-1,3-dioxo-1H,2H,3H,3aH,4H,9aH,9bH-pyrrolo[3,4-a]indolizine-8-carboxylate

• ChemBase编号: 201146
• 分子式: C27H23N3O8
• 平均质量: 517.48682
• 单一同位素质量: 517.14851471
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)C(N1[C@H]2C=C(C=C1)C(=O)OCC)C(=O)c1ccc([N+](=O)[O-])cc1)c1c(OC)cccc1
• Canonical SMILES: CCOC(=O)C1=C[C@@H]2N(C=C1)C([C@@H]1[C@H]2C(=O)N(C1=O)c1ccccc1OC)C(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C27H23N3O8/c1-3-38-27(34)16-12-13-28-19(14-16)21-22(23(28)24(31)15-8-10-17(11-9-15)30(35)36)26(33)29(25(21)32)18-6-4-5-7-20(18)37-2/h4-14,19,21-23H,3H2,1-2H3/t19-,21-,22-,23?/m0/s1
• InChIKey: VWLJFKIZDRKISN-CLONRYIISA-N

名称和登记号

名称

• IUPAC标准名: ethyl (3aS,9aS,9bR)-2-(2-methoxyphenyl)-4-(4-nitrobenzoyl)-1,3-dioxo-1H,2H,3H,3aH,4H,9aH,9bH-pyrrolo[3,4-a]indolizine-8-carboxylate
• IUPAC传统名: ethyl (3aS,9aS,9bR)-2-(2-methoxyphenyl)-4-(4-nitrobenzoyl)-1,3-dioxo-3aH,4H,9aH,9bH-pyrrolo[3,4-a]indolizine-8-carboxylate

登记号

• PubChem SID: 164257056
• PubChem CID: 16399790

理论计算性质

• Acid pKa: 11.637586
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.7124298
• LogD (pH = 7.4): 2.7530272
• Log P: 2.7535956
• 摩尔折射率: 134.9393 cm^3
• 极化性: 50.745678 Å^3
• 极化表面积: 139.04 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

• 分类: Derivatives & analogs of Natural Compounds