2-{2-oxo-2-[3-(propoxymethyl)pyrrolidin-1-yl]ethyl}-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 360834
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: n1(c(=O)c2c(cc1)cccc2)CC(=O)N1CC(CC1)COCCC
• Canonical SMILES: CCCOCC1CCN(C1)C(=O)Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C19H24N2O3/c1-2-11-24-14-15-7-9-20(12-15)18(22)13-21-10-8-16-5-3-4-6-17(16)19(21)23/h3-6,8,10,15H,2,7,9,11-14H2,1H3
• InChIKey: JUGZZSHEELJCFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-oxo-2-[3-(propoxymethyl)pyrrolidin-1-yl]ethyl}-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 2-{2-oxo-2-[3-(propoxymethyl)pyrrolidin-1-yl]ethyl}isoquinolin-1-one
• 别名: 2-{2-oxo-2-[3-(propoxymethyl)pyrrolidin-1-yl]ethyl}isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 16.290821
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5644039
• LogD (pH = 7.4): 1.5644039
• Log P: 1.5644039
• 摩尔折射率: 93.899 cm^3
• 极化性: 35.53539 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.46
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6