5,6-dimethoxy-2-[1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 733582
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: n1(c(=O)c2c(cc1)c(c(cc2)OC)OC)C(C(=O)N1CCCC1)C
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)C(C(=O)N1CCCC1)C
• InChI: InChI=1S/C18H22N2O4/c1-12(17(21)19-9-4-5-10-19)20-11-8-13-14(18(20)22)6-7-15(23-2)16(13)24-3/h6-8,11-12H,4-5,9-10H2,1-3H3
• InChIKey: XYFRASOMVNGQMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethoxy-2-[1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 5,6-dimethoxy-2-[1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]isoquinolin-1-one
• 别名: 5,6-dimethoxy-2-(1-methyl-2-oxo-2-pyrrolidin-1-ylethyl)isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 17.450502
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3255178
• LogD (pH = 7.4): 1.3255178
• Log P: 1.3255178
• 摩尔折射率: 90.994 cm^3
• 极化性: 34.37977 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.68
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4