(1'S,2'R,3R,3'aS)-1'-acetyl-2'-(2H-1,3-benzodioxole-5-carbonyl)-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

• ChemBase编号: 190990
• 分子式: C29H22N2O5
• 平均质量: 478.49538
• 单一同位素质量: 478.15287181
• SMILES: [C@]12([C@H]([C@H](N3[C@H]1C=Cc1c3cccc1)C(=O)C)C(=O)c1cc3c(OCO3)cc1)C(=O)Nc1c2cccc1
• Canonical SMILES: CC(=O)[C@H]1N2c3ccccc3C=C[C@H]2[C@]2([C@H]1C(=O)c1ccc3c(c1)OCO3)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C29H22N2O5/c1-16(32)26-25(27(33)18-10-12-22-23(14-18)36-15-35-22)29(19-7-3-4-8-20(19)30-28(29)34)24-13-11-17-6-2-5-9-21(17)31(24)26/h2-14,24-26H,15H2,1H3,(H,30,34)/t24-,25+,26+,29+/m0/s1
• InChIKey: QDWHQZDTEOUKIR-YIPGRGJBSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2'R,3R,3'aS)-1'-acetyl-2'-(2H-1,3-benzodioxole-5-carbonyl)-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-2'-(2H-1,3-benzodioxole-5-carbonyl)-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

登记号

• PubChem SID: 164246900
• PubChem CID: 16397608

理论计算性质

• Acid pKa: 9.155178
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.2131176
• LogD (pH = 7.4): 4.2057085
• Log P: 4.213213
• 摩尔折射率: 134.5231 cm^3
• 极化性: 50.50257 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 3
• 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