2-[(1-ethylpyrrolidin-2-yl)methyl]-5,6-dimethoxy-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 667128
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: n1(c(=O)c2c(cc1)c(c(cc2)OC)OC)CC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1Cn1ccc2c(c1=O)ccc(c2OC)OC
• InChI: InChI=1S/C18H24N2O3/c1-4-19-10-5-6-13(19)12-20-11-9-14-15(18(20)21)7-8-16(22-2)17(14)23-3/h7-9,11,13H,4-6,10,12H2,1-3H3
• InChIKey: JDFKCXMWTNSZDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-ethylpyrrolidin-2-yl)methyl]-5,6-dimethoxy-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 2-[(1-ethylpyrrolidin-2-yl)methyl]-5,6-dimethoxyisoquinolin-1-one
• 别名: 2-[(1-ethylpyrrolidin-2-yl)methyl]-5,6-dimethoxyisoquinolin-1(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.86708665
• LogD (pH = 7.4): 0.8680408
• Log P: 2.0735803
• 摩尔折射率: 91.2378 cm^3
• 极化性: 34.671368 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.99
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5