N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-oxo-2-phenylacetamide

• ChemBase编号: 461978
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N1(C(=O)CC(NC(=O)C(=O)c2ccccc2)C1)CC1CCCCC1
• Canonical SMILES: O=C1CC(CN1CC1CCCCC1)NC(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C19H24N2O3/c22-17-11-16(13-21(17)12-14-7-3-1-4-8-14)20-19(24)18(23)15-9-5-2-6-10-15/h2,5-6,9-10,14,16H,1,3-4,7-8,11-13H2,(H,20,24)
• InChIKey: DIHGLADZDXUUGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.463951
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2651517
• LogD (pH = 7.4): 2.2651486
• Log P: 2.265152
• 摩尔折射率: 90.8204 cm^3
• 极化性: 35.281723 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 3.98
• LOG S: -3.22
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5