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

• ChemBase编号: 483055
• 分子式: C18H23FN2O2
• 平均质量: 318.3858232
• 单一同位素质量: 318.17435621
• SMILES: N1(C(=O)CC(C1)NC(=O)CC1CCCC1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1cccc(c1)F)CC1CCCC1
• InChI: InChI=1S/C18H23FN2O2/c19-15-7-3-6-14(8-15)11-21-12-16(10-18(21)23)20-17(22)9-13-4-1-2-5-13/h3,6-8,13,16H,1-2,4-5,9-12H2,(H,20,22)
• InChIKey: LDDBZVRKKWWCIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.93209
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1617453
• LogD (pH = 7.4): 2.1617455
• Log P: 2.1617455
• 摩尔折射率: 85.4687 cm^3
• 极化性: 33.062523 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: 3.5
• LOG S: -3.64
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5