[(1-ethylpyrrolidin-3-yl)methyl](methyl){[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 350716
• 分子式: C18H31N3S
• 平均质量: 321.52384
• 单一同位素质量: 321.22386901
• SMILES: c1(cc(sc1)CN(CC1CN(CC1)CC)C)CN1CCCC1
• Canonical SMILES: CCN1CCC(C1)CN(Cc1scc(c1)CN1CCCC1)C
• InChI: InChI=1S/C18H31N3S/c1-3-20-9-6-16(12-20)11-19(2)14-18-10-17(15-22-18)13-21-7-4-5-8-21/h10,15-16H,3-9,11-14H2,1-2H3
• InChIKey: DIFIFRBCTZBKRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethylpyrrolidin-3-yl)methyl](methyl){[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: [(1-ethylpyrrolidin-3-yl)methyl](methyl){[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: 1-(1-ethylpyrrolidin-3-yl)-N-methyl-N-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -5.8666663
• LogD (pH = 7.4): -1.6782619
• Log P: 2.615921
• 摩尔折射率: 97.8922 cm^3
• 极化性: 37.891792 Å^3
• 极化表面积: 9.72 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: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -2.75
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 7