(1'S,2'S,3R,3'aR)-1'-benzoyl-5'-methyl-2'-(3,4,5-trimethoxybenzoyl)-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

• ChemBase编号: 213285
• 分子式: C37H32N2O6
• 平均质量: 600.65978
• 单一同位素质量: 600.22603675
• SMILES: [C@@]12([C@@H]3N([C@@H]([C@H]1C(=O)c1cc(c(c(c1)OC)OC)OC)C(=O)c1ccccc1)c1c(C(=C3)C)cccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)[C@@H]1[C@@H](C(=O)c2ccccc2)N2[C@@H]([C@]31C(=O)Nc1c3cccc1)C=C(c1c2cccc1)C
• InChI: InChI=1S/C37H32N2O6/c1-21-18-30-37(25-15-9-10-16-26(25)38-36(37)42)31(33(40)23-19-28(43-2)35(45-4)29(20-23)44-3)32(34(41)22-12-6-5-7-13-22)39(30)27-17-11-8-14-24(21)27/h5-20,30-32H,1-4H3,(H,38,42)/t30-,31+,32+,37-/m1/s1
• InChIKey: OIKNNBVNVDJJNB-IJIJIXBQSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2'S,3R,3'aR)-1'-benzoyl-5'-methyl-2'-(3,4,5-trimethoxybenzoyl)-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-5'-methyl-2'-(3,4,5-trimethoxybenzoyl)-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

登记号

• PubChem SID: 164269195
• PubChem CID: 16404972

理论计算性质

• Acid pKa: 9.522962
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 5.8409333
• LogD (pH = 7.4): 5.8377404
• Log P: 5.840974
• 摩尔折射率: 172.6938 cm^3
• 极化性: 65.1621 Å^3
• 极化表面积: 94.17 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