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

• ChemBase编号: 344715
• 分子式: C21H29FN2O5
• 平均质量: 408.4637632
• 单一同位素质量: 408.20605026
• SMILES: N1C(Cc2c(cc(cc2)OC)F)(CCC(=O)N[C@H](C(=O)OC)C(C)C)CCC1=O
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1F)OC
• InChI: InChI=1S/C21H29FN2O5/c1-13(2)19(20(27)29-4)23-17(25)7-9-21(10-8-18(26)24-21)12-14-5-6-15(28-3)11-16(14)22/h5-6,11,13,19H,7-10,12H2,1-4H3,(H,23,25)(H,24,26)/t19-,21?/m0/s1
• InChIKey: YQFPEDPWRFFAJO-ZQRQZVKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.665235
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9026185
• LogD (pH = 7.4): 1.9025981
• Log P: 1.902619
• 摩尔折射率: 104.466 cm^3
• 极化性: 40.831383 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: 2.6
• LOG S: -2.91
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 7