4-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 437343
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(cn(c(c1)C#N)CC)CN1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)Cc1cc(n(c1)CC)C#N)OC
• InChI: InChI=1S/C20H25N3O2/c1-4-23-13-15(9-17(23)11-21)12-22-8-7-16(14-22)19-10-18(24-2)5-6-20(19)25-3/h5-6,9-10,13,16H,4,7-8,12,14H2,1-3H3
• InChIKey: AVKIXHKJZSRJJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-1-ethylpyrrole-2-carbonitrile
• 别名: 4-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.03685433
• LogD (pH = 7.4): 1.7817978
• Log P: 2.9403398
• 摩尔折射率: 99.6379 cm^3
• 极化性: 38.025204 Å^3
• 极化表面积: 50.42 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: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.08
• 极化表面积: 50.42 Å^2
• 可自由旋转的化学键: 6