methyl 2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]pyridine-3-carboxylate

• ChemBase编号: 659980
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(N2CC(c3c(ccc(c3)OC)OC)CC2)c(C(=O)OC)cccn1
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)c1ncccc1C(=O)OC)OC
• InChI: InChI=1S/C19H22N2O4/c1-23-14-6-7-17(24-2)16(11-14)13-8-10-21(12-13)18-15(19(22)25-3)5-4-9-20-18/h4-7,9,11,13H,8,10,12H2,1-3H3
• InChIKey: QJVCLJMWSNFOEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]pyridine-3-carboxylate
• 别名: methyl 2-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]nicotinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9768577
• LogD (pH = 7.4): 3.049764
• Log P: 3.0507834
• 摩尔折射率: 95.7025 cm^3
• 极化性: 36.192505 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.13
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6