2-(cyclohex-1-en-1-yl)-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 593623
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N1(C(=O)CC(NC(=O)CC2=CCCCC2)C1)CCc1ccccc1
• Canonical SMILES: O=C(CC1=CCCCC1)NC1CC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C20H26N2O2/c23-19(13-17-9-5-2-6-10-17)21-18-14-20(24)22(15-18)12-11-16-7-3-1-4-8-16/h1,3-4,7-9,18H,2,5-6,10-15H2,(H,21,23)
• InChIKey: OZSFNUGVNXBIPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide
• 别名: 2-(1-cyclohexen-1-yl)-N-[5-oxo-1-(2-phenylethyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.7364025
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3466938
• LogD (pH = 7.4): 2.346694
• Log P: 2.346694
• 摩尔折射率: 95.4583 cm^3
• 极化性: 36.827633 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.05
• LOG S: -3.96
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6