2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-cyclohexyl-N-methylacetamide

• ChemBase编号: 524662
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C(=O)CC(C1)Cc1ccccc1)CC(=O)N(C1CCCCC1)C
• Canonical SMILES: CN(C(=O)CN1CC(CC1=O)Cc1ccccc1)C1CCCCC1
• InChI: InChI=1S/C20H28N2O2/c1-21(18-10-6-3-7-11-18)20(24)15-22-14-17(13-19(22)23)12-16-8-4-2-5-9-16/h2,4-5,8-9,17-18H,3,6-7,10-15H2,1H3
• InChIKey: ZUKYCONUSFEEBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 19.478941
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5050755
• LogD (pH = 7.4): 2.5050757
• Log P: 2.5050757
• 摩尔折射率: 95.0366 cm^3
• 极化性: 37.06819 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.08
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5