methyl 4-[(3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)methyl]benzoate

• ChemBase编号: 347726
• 分子式: C24H27FN2O5
• 平均质量: 442.4799832
• 单一同位素质量: 442.19040019
• SMILES: N1C(Cc2cc(c(cc2)F)OC)(CCC(=O)NCc2ccc(C(=O)OC)cc2)CCC1=O
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)CCC1(CCC(=O)N1)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C24H27FN2O5/c1-31-20-13-17(5-8-19(20)25)14-24(12-10-22(29)27-24)11-9-21(28)26-15-16-3-6-18(7-4-16)23(30)32-2/h3-8,13H,9-12,14-15H2,1-2H3,(H,26,28)(H,27,29)
• InChIKey: OHYZCUJUIVUBCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.344229
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5504322
• LogD (pH = 7.4): 2.5504317
• Log P: 2.5504322
• 摩尔折射率: 116.7607 cm^3
• 极化性: 44.83171 Å^3
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.69
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 8