2-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 10954
• 分子式: C18H16N2O2
• 平均质量: 292.33184
• 单一同位素质量: 292.12117776
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC1c2c(CCN1)cccc2
• Canonical SMILES: O=C1N(CC2NCCc3c2cccc3)C(=O)c2c1cccc2
• InChI: InChI=1S/C18H16N2O2/c21-17-14-7-3-4-8-15(14)18(22)20(17)11-16-13-6-2-1-5-12(13)9-10-19-16/h1-8,16,19H,9-11H2
• InChIKey: OOOHRYLFPGOMKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)isoindole-1,3-dione
• 别名: 2-((1,2,3,4-tetrahydroisoquinolin-1-yl)methyl)isoindoline-1,3-dione; 2-(1,2,3,4-Tetrahydroisoquinolin-1-ylmethyl)-isoindole-1,3-dione; 2-(1,2,3,4-Tetrahydroisoquinolin-1-ylmethyl)-1H-isoindole-1,3(2H)-dione; N-(1,2,3,4-Tetrahydroisoquinolin-1-ylmethyl)phthalimide

登记号

• CAS号: 310451-86-6
• MDL号: MFCD00614312
• PubChem SID: 160974261
• PubChem CID: 2852103

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5240468
• LogD (pH = 7.4): 1.0937521
• Log P: 2.3768244
• 摩尔折射率: 84.5283 cm^3
• 极化性: 31.800484 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false