(1'S,2'S,3R,3'aR)-1'-benzoyl-7'-methyl-2'-(pyridine-3-carbonyl)-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

• ChemBase编号: 201071
• 分子式: C33H25N3O3
• 平均质量: 511.5699
• 单一同位素质量: 511.18959168
• SMILES: [C@]12([C@@H]([C@H](N3[C@@H]1C=Cc1c3ccc(c1)C)C(=O)c1ccccc1)C(=O)c1cnccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: Cc1ccc2c(c1)C=C[C@H]1N2[C@H](C(=O)c2ccccc2)[C@H]([C@@]21C(=O)Nc1c2cccc1)C(=O)c1cccnc1
• InChI: InChI=1S/C33H25N3O3/c1-20-13-15-26-22(18-20)14-16-27-33(24-11-5-6-12-25(24)35-32(33)39)28(30(37)23-10-7-17-34-19-23)29(36(26)27)31(38)21-8-3-2-4-9-21/h2-19,27-29H,1H3,(H,35,39)/t27-,28+,29+,33-/m1/s1
• InChIKey: KDRLESFQGPPYBW-UUQNIDNHSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2'S,3R,3'aR)-1'-benzoyl-7'-methyl-2'-(pyridine-3-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'S,3R,3'aR)-1'-benzoyl-7'-methyl-2'-(pyridine-3-carbonyl)-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

登记号

• PubChem SID: 164256981
• PubChem CID: 16399778

理论计算性质

• Acid pKa: 9.066845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.3099217
• LogD (pH = 7.4): 5.301159
• Log P: 5.3103423
• 摩尔折射率: 151.9065 cm^3
• 极化性: 56.638603 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4
• 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