ethyl (1'S,2'S,3R,3'aR)-2-oxo-2'-(4-propylbenzoyl)-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-1'-carboxylate

• ChemBase编号: 196330
• 分子式: C32H30N2O4
• 平均质量: 506.5916
• 单一同位素质量: 506.22055745
• SMILES: [C@]12([C@@H]([C@H](N3[C@@H]1C=Cc1c3cccc1)C(=O)OCC)C(=O)c1ccc(cc1)CCC)C(=O)Nc1c2cccc1
• Canonical SMILES: CCOC(=O)[C@H]1N2c3ccccc3C=C[C@@H]2[C@]2([C@@H]1C(=O)c1ccc(cc1)CCC)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C32H30N2O4/c1-3-9-20-14-16-22(17-15-20)29(35)27-28(30(36)38-4-2)34-25-13-8-5-10-21(25)18-19-26(34)32(27)23-11-6-7-12-24(23)33-31(32)37/h5-8,10-19,26-28H,3-4,9H2,1-2H3,(H,33,37)/t26-,27+,28+,32-/m1/s1
• InChIKey: CNFKUIICOBGJAV-QODLHPCFSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (1'S,2'S,3R,3'aR)-2-oxo-2'-(4-propylbenzoyl)-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-1'-carboxylate
• IUPAC传统名: ethyl (1'S,2'S,3R,3'aR)-2-oxo-2'-(4-propylbenzoyl)-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-1'-carboxylate

登记号

• PubChem SID: 164252240
• PubChem CID: 16398758

理论计算性质

• Acid pKa: 8.830229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.1654134
• LogD (pH = 7.4): 6.1499085
• Log P: 6.165615
• 摩尔折射率: 148.966 cm^3
• 极化性: 56.015457 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7
• 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