N,N-dimethyl-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}pyrrolidin-3-amine

• ChemBase编号: 788581
• 分子式: C15H26N2S
• 平均质量: 266.44534
• 单一同位素质量: 266.18166984
• SMILES: s1c(ccc1CC(C)C)CN1CC(CC1)N(C)C
• Canonical SMILES: CC(Cc1ccc(s1)CN1CCC(C1)N(C)C)C
• InChI: InChI=1S/C15H26N2S/c1-12(2)9-14-5-6-15(18-14)11-17-8-7-13(10-17)16(3)4/h5-6,12-13H,7-11H2,1-4H3
• InChIKey: BAEOSHJXNIKGAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}pyrrolidin-3-amine
• 别名: 1-[(5-isobutyl-2-thienyl)methyl]-N,N-dimethylpyrrolidin-3-amine

理论计算性质

Provided by Chembridge

• LOG S: -2.7
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 0
• Log P: 3.0

JChem

• 摩尔折射率: 80.8062 cm^3
• 极化性: 31.48985 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.062387265
• LogD (pH = 7.4): 1.3394341
• Log P: 3.6163876