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

• ChemBase编号: 200113
• 分子式: C31H27NO4
• 平均质量: 477.55038
• 单一同位素质量: 477.19400835
• SMILES: [C@@]12(C3N([C@H]([C@@H]2c2ccc(cc2)C(C)C)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(cc1)C(C)C)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C31H27NO4/c1-18(2)19-12-14-21(15-13-19)26-27(30(35)36-3)32-24-11-7-4-8-20(24)16-17-25(32)31(26)28(33)22-9-5-6-10-23(22)29(31)34/h4-18,25-27H,1-3H3/t25?,26-,27+/m0/s1
• InChIKey: HUUXVQGWQGTKNB-GDRMZMBQSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1'R,2R,2'R)-1,3-dioxo-2'-[4-(propan-2-yl)phenyl]-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'-(4-isopropylphenyl)-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: 164256023
• PubChem CID: 16399563

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.149208
• LogD (pH = 7.4): 6.149208
• Log P: 6.149208
• 摩尔折射率: 139.8077 cm^3
• 极化性: 53.03303 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