5,6-dimethoxy-2-(pyrrolidin-3-ylmethyl)-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 855229
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: c1(=O)n(ccc2c1ccc(c2OC)OC)CC1CNCC1
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)CC1CNCC1
• InChI: InChI=1S/C16H20N2O3/c1-20-14-4-3-13-12(15(14)21-2)6-8-18(16(13)19)10-11-5-7-17-9-11/h3-4,6,8,11,17H,5,7,9-10H2,1-2H3
• InChIKey: BYMDBZALTOSWBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethoxy-2-(pyrrolidin-3-ylmethyl)-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 5,6-dimethoxy-2-(pyrrolidin-3-ylmethyl)isoquinolin-1-one
• 别名: 5,6-dimethoxy-2-(pyrrolidin-3-ylmethyl)isoquinolin-1(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.306434
• LogD (pH = 7.4): -2.1917334
• Log P: 0.93391025
• 摩尔折射率: 81.5335 cm^3
• 极化性: 30.99204 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 1.81
• LOG S: -2.85
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4