2-(cyclohex-1-en-1-yl)-N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}acetamide

• ChemBase编号: 452470
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: N1(C(=O)CC(C1)NC(=O)CC1=CCCCC1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(CC1=CCCCC1)NC1CC(=O)N(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H23FN2O2/c20-16-8-6-15(7-9-16)12-22-13-17(11-19(22)24)21-18(23)10-14-4-2-1-3-5-14/h4,6-9,17H,1-3,5,10-13H2,(H,21,23)
• InChIKey: VTPWFESVNVCMSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}acetamide
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}acetamide
• 别名: 2-(1-cyclohexen-1-yl)-N-[1-(4-fluorobenzyl)-5-oxo-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.892868
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2007346
• LogD (pH = 7.4): 2.2007346
• Log P: 2.2007346
• 摩尔折射率: 90.9197 cm^3
• 极化性: 34.652325 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: 3.77
• LOG S: -3.94
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5