2-[(1-ethylpyrrolidin-3-yl)methyl]-5,6-dimethoxy-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 571648
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(=O)n(ccc2c1ccc(c2OC)OC)CC1CN(CC1)CC
• Canonical SMILES: CCN1CCC(C1)Cn1ccc2c(c1=O)ccc(c2OC)OC
• InChI: InChI=1S/C18H24N2O3/c1-4-19-9-7-13(11-19)12-20-10-8-14-15(18(20)21)5-6-16(22-2)17(14)23-3/h5-6,8,10,13H,4,7,9,11-12H2,1-3H3
• InChIKey: RJKSMMZDSFUOJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-ethylpyrrolidin-3-yl)methyl]-5,6-dimethoxy-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 2-[(1-ethylpyrrolidin-3-yl)methyl]-5,6-dimethoxyisoquinolin-1-one
• 别名: 2-[(1-ethylpyrrolidin-3-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): -1.6297393
• LogD (pH = 7.4): -0.16295044
• Log P: 1.6737661
• 摩尔折射率: 91.5768 cm^3
• 极化性: 34.67138 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: 2.9
• LOG S: -3.98
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5