(1'S,2'R,3R,3'aS)-1'-acetyl-7'-methoxy-2'-(4-pentylbenzoyl)-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

• ChemBase编号: 192618
• 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=Cc1c3ccc(c1)OC)C(=O)C)C(=O)c1ccc(cc1)CCCCC)C(=O)Nc1c2cccc1
• Canonical SMILES: CCCCCc1ccc(cc1)C(=O)[C@H]1[C@@H](C(=O)C)N2[C@H]([C@]31C(=O)Nc1c3cccc1)C=Cc1c2ccc(c1)OC
• InChI: InChI=1S/C34H34N2O4/c1-4-5-6-9-22-12-14-23(15-13-22)32(38)30-31(21(2)37)36-28-18-17-25(40-3)20-24(28)16-19-29(36)34(30)26-10-7-8-11-27(26)35-33(34)39/h7-8,10-20,29-31H,4-6,9H2,1-3H3,(H,35,39)/t29-,30+,31+,34+/m0/s1
• InChIKey: YBHJPAROSWUPBF-IMNMKIORSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2'R,3R,3'aS)-1'-acetyl-7'-methoxy-2'-(4-pentylbenzoyl)-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one
• IUPAC传统名: (1'S,2'R,3R,3'aS)-1'-acetyl-7'-methoxy-2'-(4-pentylbenzoyl)-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

登记号

• PubChem SID: 164248528
• PubChem CID: 16397880

理论计算性质

• Acid pKa: 9.277338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 6.7239323
• LogD (pH = 7.4): 6.718328
• Log P: 6.7240043
• 摩尔折射率: 158.6646 cm^3
• 极化性: 59.683846 Å^3
• 极化表面积: 75.71 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