[(1,3-dimethylpyrrolidin-3-yl)methyl][(4-ethoxyphenyl)methyl]methylamine

• ChemBase编号: 641487
• 分子式: C17H28N2O
• 平均质量: 276.41702
• 单一同位素质量: 276.22016353
• SMILES: C1(CN(CC1)C)(CN(Cc1ccc(cc1)OCC)C)C
• Canonical SMILES: CCOc1ccc(cc1)CN(CC1(C)CCN(C1)C)C
• InChI: InChI=1S/C17H28N2O/c1-5-20-16-8-6-15(7-9-16)12-19(4)14-17(2)10-11-18(3)13-17/h6-9H,5,10-14H2,1-4H3
• InChIKey: XAFMMHDHPYMDFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethylpyrrolidin-3-yl)methyl][(4-ethoxyphenyl)methyl]methylamine
• IUPAC传统名: [(1,3-dimethylpyrrolidin-3-yl)methyl][(4-ethoxyphenyl)methyl]methylamine
• 别名: 1-(1,3-dimethylpyrrolidin-3-yl)-N-(4-ethoxybenzyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6523442
• LogD (pH = 7.4): 0.011383094
• Log P: 2.6905258
• 摩尔折射率: 85.7247 cm^3
• 极化性: 33.617855 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -2.68
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6