2-(cyclohex-1-en-1-yl)-N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]acetamide

• ChemBase编号: 610556
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(=O)CC(C1)NC(=O)CC1=CCCCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(CC1=CCCCC1)NC1CC(=O)N(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H26N2O2/c24-20(10-15-6-2-1-3-7-15)22-18-13-21(25)23(14-18)19-11-16-8-4-5-9-17(16)12-19/h4-6,8-9,18-19H,1-3,7,10-14H2,(H,22,24)
• InChIKey: CEMVIIGSGHDRQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]acetamide
• 别名: 2-(1-cyclohexen-1-yl)-N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxo-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.653361
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4463494
• LogD (pH = 7.4): 2.4463496
• Log P: 2.4463496
• 摩尔折射率: 98.4381 cm^3
• 极化性: 37.936935 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.84
• LOG S: -4.56
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4