methyl (1'R,2R,2'R)-2'-(2,4-dimethoxyphenyl)-1,3-dioxo-1,2',3,3'a-tetrahydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1'-carboxylate

• ChemBase编号: 201258
• 分子式: C30H25NO6
• 平均质量: 495.5226
• 单一同位素质量: 495.16818753
• SMILES: [C@@]12(C3N([C@H]([C@@H]2c2c(cc(cc2)OC)OC)C(=O)OC)c2c(C=C3)cccc2)C(=O)c2c(C1=O)cccc2
• Canonical SMILES: COC(=O)[C@@H]1N2c3ccccc3C=CC2[C@@]2([C@H]1c1ccc(cc1OC)OC)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C30H25NO6/c1-35-18-13-14-21(23(16-18)36-2)25-26(29(34)37-3)31-22-11-7-4-8-17(22)12-15-24(31)30(25)27(32)19-9-5-6-10-20(19)28(30)33/h4-16,24-26H,1-3H3/t24?,25-,26+/m0/s1
• InChIKey: MJCKIZLUEAJNBN-XBCLTQTASA-N

名称和登记号

名称

• IUPAC标准名: methyl (1'R,2R,2'R)-2'-(2,4-dimethoxyphenyl)-1,3-dioxo-1,2',3,3'a-tetrahydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1'-carboxylate
• IUPAC传统名: methyl (1'R,2R,2'R)-2'-(2,4-dimethoxyphenyl)-1,3-dioxo-2',3'a-dihydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1'-carboxylate

登记号

• PubChem SID: 164257168
• PubChem CID: 16399812

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.588856
• LogD (pH = 7.4): 4.588856
• Log P: 4.588856
• 摩尔折射率: 138.5433 cm^3
• 极化性: 52.623333 Å^3
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 5
• 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