1-({2-[2-(dimethylamino)ethoxy]phenyl}methyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 691724
• 分子式: C17H29N3O
• 平均质量: 291.43166
• 单一同位素质量: 291.23106256
• SMILES: N1(Cc2c(OCCN(C)C)cccc2)CC(CC1)N(C)C
• Canonical SMILES: CN(CCOc1ccccc1CN1CCC(C1)N(C)C)C
• InChI: InChI=1S/C17H29N3O/c1-18(2)11-12-21-17-8-6-5-7-15(17)13-20-10-9-16(14-20)19(3)4/h5-8,16H,9-14H2,1-4H3
• InChIKey: GKYWAVOLOSJJEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-[2-(dimethylamino)ethoxy]phenyl}methyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-({2-[2-(dimethylamino)ethoxy]phenyl}methyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-{2-[2-(dimethylamino)ethoxy]benzyl}-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.8109384
• LogD (pH = 7.4): -1.7409303
• Log P: 1.7424623
• 摩尔折射率: 89.6687 cm^3
• 极化性: 35.139233 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -1.37
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7