N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-methyl-2-phenylpropanamide

• ChemBase编号: 775063
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(C(=O)CC(NC(=O)C(c2ccccc2)(C)C)C1)CC1CCCCC1
• Canonical SMILES: O=C1CC(CN1CC1CCCCC1)NC(=O)C(c1ccccc1)(C)C
• InChI: InChI=1S/C21H30N2O2/c1-21(2,17-11-7-4-8-12-17)20(25)22-18-13-19(24)23(15-18)14-16-9-5-3-6-10-16/h4,7-8,11-12,16,18H,3,5-6,9-10,13-15H2,1-2H3,(H,22,25)
• InChIKey: HQJFWABETAVHQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-methyl-2-phenylpropanamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-methyl-2-phenylpropanamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-methyl-2-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.677939
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.484659
• LogD (pH = 7.4): 3.4846592
• Log P: 3.4846592
• 摩尔折射率: 99.0058 cm^3
• 极化性: 38.908646 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5