2-(2,4-dimethoxyphenyl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 398536
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(C(=O)Cc2c(cc(cc2)OC)OC)C(c2ncccc2)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CC(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C19H22N2O3/c1-23-15-9-8-14(18(13-15)24-2)12-19(22)21-11-5-7-17(21)16-6-3-4-10-20-16/h3-4,6,8-10,13,17H,5,7,11-12H2,1-2H3
• InChIKey: RRPQOKBYAMTERG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethoxyphenyl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,4-dimethoxyphenyl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethanone
• 别名: 2-{1-[(2,4-dimethoxyphenyl)acetyl]-2-pyrrolidinyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1278148
• LogD (pH = 7.4): 2.1419046
• Log P: 2.1420875
• 摩尔折射率: 91.1274 cm^3
• 极化性: 35.58192 Å^3
• 极化表面积: 51.66 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: 1.68
• LOG S: -1.72
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5