N-[1-(hydroxymethyl)cyclopentyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

• ChemBase编号: 343843
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)NC1(CO)CCCC1
• Canonical SMILES: OCC1(CCCC1)NC(=O)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C18H24N2O3/c21-13-18(8-4-5-9-18)19-16(22)12-20-11-15(10-17(20)23)14-6-2-1-3-7-14/h1-3,6-7,15,21H,4-5,8-13H2,(H,19,22)
• InChIKey: BLSLEFKYXHHMDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(hydroxymethyl)cyclopentyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[1-(hydroxymethyl)cyclopentyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• 别名: N-[1-(hydroxymethyl)cyclopentyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.694515
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6259289
• LogD (pH = 7.4): 0.6259287
• Log P: 0.6259289
• 摩尔折射率: 87.1198 cm^3
• 极化性: 34.0124 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 0.69
• LOG S: -2.1
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5