{1-[(3-chloro-4,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl}methanamine

• ChemBase编号: 628914
• 分子式: C14H21ClN2O2
• 平均质量: 284.78174
• 单一同位素质量: 284.1291556
• SMILES: c1(c(cc(cc1OC)CN1CC(CC1)CN)Cl)OC
• Canonical SMILES: NCC1CCN(C1)Cc1cc(Cl)c(c(c1)OC)OC
• InChI: InChI=1S/C14H21ClN2O2/c1-18-13-6-11(5-12(15)14(13)19-2)9-17-4-3-10(7-16)8-17/h5-6,10H,3-4,7-9,16H2,1-2H3
• InChIKey: RXUIOEZHDJAPKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(3-chloro-4,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl}methanamine
• IUPAC传统名: {1-[(3-chloro-4,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl}methanamine
• 别名: 1-[1-(3-chloro-4,5-dimethoxybenzyl)pyrrolidin-3-yl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9876149
• LogD (pH = 7.4): -1.2439029
• Log P: 1.4721113
• 摩尔折射率: 77.8319 cm^3
• 极化性: 30.624796 Å^3
• 极化表面积: 47.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -1.73
• 极化表面积: 47.72 Å^2
• 可自由旋转的化学键: 5