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

• ChemBase编号: 206081
• 分子式: C31H27NO7
• 平均质量: 525.54858
• 单一同位素质量: 525.17875221
• SMILES: [C@@]12(C3N([C@H]([C@@H]1c1c(c(c(cc1)OC)OC)OC)C(=O)OC)c1c(C=C3)cccc1)C(=O)c1c(C2=O)cccc1
• Canonical SMILES: COC(=O)[C@@H]1N2c3ccccc3C=CC2[C@@]2([C@H]1c1ccc(c(c1OC)OC)OC)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C31H27NO7/c1-36-22-15-14-20(26(37-2)27(22)38-3)24-25(30(35)39-4)32-21-12-8-5-9-17(21)13-16-23(32)31(24)28(33)18-10-6-7-11-19(18)29(31)34/h5-16,23-25H,1-4H3/t23?,24-,25+/m0/s1
• InChIKey: PCOLEOKCAUWMCO-NCPLZGKYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261991
• PubChem CID: 16401517

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.431185
• LogD (pH = 7.4): 4.431185
• Log P: 4.431185
• 摩尔折射率: 145.0065 cm^3
• 极化性: 55.154343 Å^3
• 极化表面积: 91.37 Å^2
• 可自由旋转的化学键: 6
• 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