methyl 2-(3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamido)acetate

• ChemBase编号: 384563
• 分子式: C19H25FN2O5
• 平均质量: 380.4106032
• 单一同位素质量: 380.17475013
• SMILES: N1C(Cc2cc(c(cc2)F)OC)(CCC(=O)N(CC(=O)OC)C)CCC1=O
• Canonical SMILES: COC(=O)CN(C(=O)CCC1(CCC(=O)N1)Cc1ccc(c(c1)OC)F)C
• InChI: InChI=1S/C19H25FN2O5/c1-22(12-18(25)27-3)17(24)7-9-19(8-6-16(23)21-19)11-13-4-5-14(20)15(10-13)26-2/h4-5,10H,6-9,11-12H2,1-3H3,(H,21,23)
• InChIKey: QOHFSWIPNKICHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamido)acetate
• IUPAC传统名: methyl 2-(3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamido)acetate
• 别名: methyl N-{3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanoyl}-N-methylglycinate

理论计算性质

JChem

• Acid pKa: 13.435142
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6700355
• LogD (pH = 7.4): 0.67003524
• Log P: 0.6700356
• 摩尔折射率: 95.8732 cm^3
• 极化性: 37.17707 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -1.9
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7