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

• ChemBase编号: 197574
• 分子式: C34H34N2O4
• 平均质量: 534.64476
• 单一同位素质量: 534.25185758
• SMILES: [C@]12([C@@H]([C@H](N3[C@@H]1C=Cc1c3cccc1)C(=O)OCC)C(=O)c1ccc(cc1)CCCCC)C(=O)Nc1c2cccc1
• Canonical SMILES: CCCCCc1ccc(cc1)C(=O)[C@@H]1[C@@H](C(=O)OCC)N2[C@@H]([C@]31C(=O)Nc1c3cccc1)C=Cc1c2cccc1
• InChI: InChI=1S/C34H34N2O4/c1-3-5-6-11-22-16-18-24(19-17-22)31(37)29-30(32(38)40-4-2)36-27-15-10-7-12-23(27)20-21-28(36)34(29)25-13-8-9-14-26(25)35-33(34)39/h7-10,12-21,28-30H,3-6,11H2,1-2H3,(H,35,39)/t28-,29+,30+,34-/m1/s1
• InChIKey: RJROIQJZDXKSCZ-WFPUBZAHSA-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-pentylbenzoyl)-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-pentylbenzoyl)-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-1'-carboxylate

登记号

• PubChem SID: 164253484
• PubChem CID: 16398997

理论计算性质

• Acid pKa: 8.829835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 7.0545506
• LogD (pH = 7.4): 7.0390315
• Log P: 7.0547523
• 摩尔折射率: 158.168 cm^3
• 极化性: 59.701317 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

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