N-[(1'R,2R,2'R)-1'-acetyl-2'-(4-methoxyphenyl)-1,3-dioxo-1,2',3,3'a-tetrahydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-6'-yl]acetamide

• ChemBase编号: 205544
• 分子式: C31H26N2O5
• 平均质量: 506.54854
• 单一同位素质量: 506.18417194
• SMILES: [C@@]12(C3N([C@H]([C@@H]2c2ccc(cc2)OC)C(=O)C)c2c(C=C3)c(NC(=O)C)ccc2)C(=O)c2c(C1=O)cccc2
• Canonical SMILES: COc1ccc(cc1)[C@H]1[C@H](C(=O)C)N2C([C@@]31C(=O)c1c(C3=O)cccc1)C=Cc1c2cccc1NC(=O)C
• InChI: InChI=1S/C31H26N2O5/c1-17(34)28-27(19-11-13-20(38-3)14-12-19)31(29(36)21-7-4-5-8-22(21)30(31)37)26-16-15-23-24(32-18(2)35)9-6-10-25(23)33(26)28/h4-16,26-28H,1-3H3,(H,32,35)/t26?,27-,28-/m0/s1
• InChIKey: GXUAJUUEICEVSV-UWDVWBIHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1'R,2R,2'R)-1'-acetyl-2'-(4-methoxyphenyl)-1,3-dioxo-1,2',3,3'a-tetrahydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-6'-yl]acetamide
• IUPAC传统名: N-[(1'R,2R,2'R)-1'-acetyl-2'-(4-methoxyphenyl)-1,3-dioxo-2',3'a-dihydro-1'H-spiro[indene-2,3'-pyrrolo[1,2-a]quinoline]-6'-yl]acetamide

登记号

• PubChem SID: 164261454
• PubChem CID: 16401402

理论计算性质

• Acid pKa: 13.766096
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.167969
• LogD (pH = 7.4): 4.167969
• Log P: 4.167969
• 摩尔折射率: 145.7251 cm^3
• 极化性: 54.289925 Å^3
• 极化表面积: 92.78 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