2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-(3-cyclopentylpropyl)-N-methylacetamide

• ChemBase编号: 483485
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C(=O)CC(C1)Cc1ccccc1)CC(=O)N(CCCC1CCCC1)C
• Canonical SMILES: O=C(N(CCCC1CCCC1)C)CN1CC(CC1=O)Cc1ccccc1
• InChI: InChI=1S/C22H32N2O2/c1-23(13-7-12-18-8-5-6-9-18)22(26)17-24-16-20(15-21(24)25)14-19-10-3-2-4-11-19/h2-4,10-11,18,20H,5-9,12-17H2,1H3
• InChIKey: FUJPSHPNKGETJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-(3-cyclopentylpropyl)-N-methylacetamide
• IUPAC传统名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-(3-cyclopentylpropyl)-N-methylacetamide
• 别名: 2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-(3-cyclopentylpropyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 19.512754
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1867032
• LogD (pH = 7.4): 3.1867032
• Log P: 3.1867032
• 摩尔折射率: 104.4454 cm^3
• 极化性: 40.753708 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.94
• LOG S: -5.16
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 8