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

• ChemBase编号: 785999
• 分子式: C15H24N2OS
• 平均质量: 280.42886
• 单一同位素质量: 280.1609344
• SMILES: s1c(ccc1CC(C)C)CN1CC(NC(=O)C)CC1
• Canonical SMILES: CC(Cc1ccc(s1)CN1CCC(C1)NC(=O)C)C
• InChI: InChI=1S/C15H24N2OS/c1-11(2)8-14-4-5-15(19-14)10-17-7-6-13(9-17)16-12(3)18/h4-5,11,13H,6-10H2,1-3H3,(H,16,18)
• InChIKey: QELOYLIAWOUHGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.583989
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.102773964
• LogD (pH = 7.4): 1.6686935
• Log P: 2.6196058
• 摩尔折射率: 80.1807 cm^3
• 极化性: 31.158255 Å^3

Provided by Chembridge

• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.12