(1'R,2R,2'R)-1'-benzoyl-2'-(3-methoxyphenyl)-8'-methyl-1,2',3,3'a-tetrahydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1,3-dione

• ChemBase编号: 203107
• 分子式: C35H27NO4
• 平均质量: 525.59318
• 单一同位素质量: 525.19400835
• SMILES: [C@@]12(C3N([C@H]([C@@H]2c2cc(OC)ccc2)C(=O)c2ccccc2)c2c(C=C3)ccc(c2)C)C(=O)c2c(C1=O)cccc2
• Canonical SMILES: COc1cccc(c1)[C@H]1[C@H](C(=O)c2ccccc2)N2C([C@@]31C(=O)c1c(C3=O)cccc1)C=Cc1c2cc(C)cc1
• InChI: InChI=1S/C35H27NO4/c1-21-15-16-22-17-18-29-35(33(38)26-13-6-7-14-27(26)34(35)39)30(24-11-8-12-25(20-24)40-2)31(36(29)28(22)19-21)32(37)23-9-4-3-5-10-23/h3-20,29-31H,1-2H3/t29?,30-,31+/m0/s1
• InChIKey: GUBVDEQSHXPMDE-CJZYSFCQSA-N

名称和登记号

名称

• IUPAC标准名: (1'R,2R,2'R)-1'-benzoyl-2'-(3-methoxyphenyl)-8'-methyl-1,2',3,3'a-tetrahydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1,3-dione
• IUPAC传统名: (1'R,2R,2'R)-1'-benzoyl-2'-(3-methoxyphenyl)-8'-methyl-2',3'a-dihydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1,3-dione

登记号

• PubChem SID: 164259017
• PubChem CID: 16400538

理论计算性质

• Acid pKa: 14.263215
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.868294
• LogD (pH = 7.4): 6.868294
• Log P: 6.868294
• 摩尔折射率: 156.1693 cm^3
• 极化性: 58.918743 Å^3
• 极化表面积: 63.68 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