5-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-N,N-dimethylpyridin-2-amine

• ChemBase编号: 844314
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(CC(c2c(ccc(c2)OC)OC)CC1)Cc1cnc(N(C)C)cc1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)Cc1ccc(nc1)N(C)C)OC
• InChI: InChI=1S/C20H27N3O2/c1-22(2)20-8-5-15(12-21-20)13-23-10-9-16(14-23)18-11-17(24-3)6-7-19(18)25-4/h5-8,11-12,16H,9-10,13-14H2,1-4H3
• InChIKey: KIOKSQGQKLQFMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-N,N-dimethylpyridin-2-amine
• 别名: 5-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]methyl}-N,N-dimethyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.0221501
• LogD (pH = 7.4): 1.7797743
• Log P: 2.9887033
• 摩尔折射率: 102.2199 cm^3
• 极化性: 38.80762 Å^3
• 极化表面积: 37.83 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: 2.63
• LOG S: -2.93
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6