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

• ChemBase编号: 194023
• 分子式: C36H29NO6
• 平均质量: 571.61856
• 单一同位素质量: 571.19948765
• SMILES: [C@]12(C3N([C@H]([C@@H]1c1c(c(OC)ccc1)OC)C(=O)c1ccc(cc1)OC)c1c(C=C3)cccc1)C(=O)c1c(C2=O)cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)[C@@H]1N2c3ccccc3C=CC2[C@@]2([C@H]1c1cccc(c1OC)OC)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C36H29NO6/c1-41-23-18-15-22(16-19-23)32(38)31-30(26-12-8-14-28(42-2)33(26)43-3)36(34(39)24-10-5-6-11-25(24)35(36)40)29-20-17-21-9-4-7-13-27(21)37(29)31/h4-20,29-31H,1-3H3/t29?,30-,31+/m0/s1
• InChIKey: ANTYNPVWLIJLPM-CJZYSFCQSA-N

名称和登记号

名称

• IUPAC标准名: (1'R,2R,2'R)-2'-(2,3-dimethoxyphenyl)-1'-(4-methoxybenzoyl)-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)-2'-(2,3-dimethoxyphenyl)-1'-(4-methoxybenzoyl)-2',3'a-dihydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-1,3-dione

登记号

• PubChem SID: 164249933
• PubChem CID: 16398223

理论计算性质

• Acid pKa: 14.057806
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 6.03953
• LogD (pH = 7.4): 6.03953
• Log P: 6.03953
• 摩尔折射率: 164.0545 cm^3
• 极化性: 62.17577 Å^3
• 极化表面积: 82.14 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