N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(morpholin-4-yl)-2-oxoacetamide

• ChemBase编号: 502904
• 分子式: C17H20FN3O4
• 平均质量: 349.3568032
• 单一同位素质量: 349.14378436
• SMILES: N1(C(=O)CC(NC(=O)C(=O)N2CCOCC2)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H20FN3O4/c18-13-3-1-2-12(8-13)10-21-11-14(9-15(21)22)19-16(23)17(24)20-4-6-25-7-5-20/h1-3,8,14H,4-7,9-11H2,(H,19,23)
• InChIKey: BPSZVTYTAKRMEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(morpholin-4-yl)-2-oxoacetamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(morpholin-4-yl)-2-oxoacetamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]-2-morpholin-4-yl-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 11.65829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3142866
• LogD (pH = 7.4): -0.31430754
• Log P: -0.31428632
• 摩尔折射率: 86.7774 cm^3
• 极化性: 33.25103 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: -1.13
• LOG S: -2.09
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4