1-[2-(2,5-dimethoxyphenyl)ethyl]-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 458785
• 分子式: C16H26N2O2
• 平均质量: 278.38984
• 单一同位素质量: 278.19942808
• SMILES: N1(CC(CC1)N(C)C)CCc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1CCN1CCC(C1)N(C)C)OC
• InChI: InChI=1S/C16H26N2O2/c1-17(2)14-8-10-18(12-14)9-7-13-11-15(19-3)5-6-16(13)20-4/h5-6,11,14H,7-10,12H2,1-4H3
• InChIKey: JKFRSEQBNLSOAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,5-dimethoxyphenyl)ethyl]-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-[2-(2,5-dimethoxyphenyl)ethyl]-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-[2-(2,5-dimethoxyphenyl)ethyl]-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6772554
• LogD (pH = 7.4): -0.2854427
• Log P: 1.8548076
• 摩尔折射率: 82.8678 cm^3
• 极化性: 32.347725 Å^3
• 极化表面积: 24.94 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: 2.67
• LOG S: -0.3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 3