5,6-dimethoxy-2-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 348393
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: n1(c(=O)c2c(cc1)c(c(cc2)OC)OC)CC(=O)N1CC(CC1)OC
• Canonical SMILES: COC1CCN(C1)C(=O)Cn1ccc2c(c1=O)ccc(c2OC)OC
• InChI: InChI=1S/C18H22N2O5/c1-23-12-6-8-19(10-12)16(21)11-20-9-7-13-14(18(20)22)4-5-15(24-2)17(13)25-3/h4-5,7,9,12H,6,8,10-11H2,1-3H3
• InChIKey: IMDIELQNUPHDRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethoxy-2-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 5,6-dimethoxy-2-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]isoquinolin-1-one
• 别名: 5,6-dimethoxy-2-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 16.267815
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.25218245
• LogD (pH = 7.4): 0.25218245
• Log P: 0.25218245
• 摩尔折射率: 92.5692 cm^3
• 极化性: 35.102627 Å^3
• 极化表面积: 68.31 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: 5
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.71
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5