methyl 2-(3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)acetate

• ChemBase编号: 323155
• 分子式: C17H21FN2O4
• 平均质量: 336.3580432
• 单一同位素质量: 336.14853538
• SMILES: N1C(Cc2ccc(F)cc2)(CCC(=O)NCC(=O)OC)CCC1=O
• Canonical SMILES: COC(=O)CNC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H21FN2O4/c1-24-16(23)11-19-14(21)6-8-17(9-7-15(22)20-17)10-12-2-4-13(18)5-3-12/h2-5H,6-11H2,1H3,(H,19,21)(H,20,22)
• InChIKey: LWYGNDXTPZCFPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)acetate
• IUPAC传统名: methyl 2-(3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)acetate
• 别名: methyl N-{3-[2-(4-fluorobenzyl)-5-oxo-2-pyrrolidinyl]propanoyl}glycinate

理论计算性质

JChem

• Acid pKa: 11.972585
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6040306
• LogD (pH = 7.4): 0.60402054
• Log P: 0.6040308
• 摩尔折射率: 84.5133 cm^3
• 极化性: 32.799686 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.1
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 7