methyl (1'R,2R,2'R)-2'-(3-methoxyphenyl)-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: 200967
• 分子式: C29H23NO5
• 平均质量: 465.49662
• 单一同位素质量: 465.15762284
• SMILES: [C@@]12(C3N([C@H]([C@@H]2c2cc(OC)ccc2)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]1c1cccc(c1)OC)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C29H23NO5/c1-34-19-10-7-9-18(16-19)24-25(28(33)35-2)30-22-13-6-3-8-17(22)14-15-23(30)29(24)26(31)20-11-4-5-12-21(20)27(29)32/h3-16,23-25H,1-2H3/t23?,24-,25+/m0/s1
• InChIKey: ORNWOBUOFMEOMA-NCPLZGKYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1'R,2R,2'R)-2'-(3-methoxyphenyl)-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'-(3-methoxyphenyl)-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: 164256877
• PubChem CID: 16399752

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.7465277
• LogD (pH = 7.4): 4.7465277
• Log P: 4.7465277
• 摩尔折射率: 132.0801 cm^3
• 极化性: 50.10041 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 4
• 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