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

• ChemBase编号: 328658
• 分子式: C24H28FN3O4
• 平均质量: 441.4952232
• 单一同位素质量: 441.20638461
• SMILES: N1C(Cc2c(cc(cc2)OC)F)(CCC(=O)N[C@H](C(=O)N)Cc2ccccc2)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)N[C@H](C(=O)N)Cc2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C24H28FN3O4/c1-32-18-8-7-17(19(25)14-18)15-24(12-10-22(30)28-24)11-9-21(29)27-20(23(26)31)13-16-5-3-2-4-6-16/h2-8,14,20H,9-13,15H2,1H3,(H2,26,31)(H,27,29)(H,28,30)/t20-,24?/m0/s1
• InChIKey: BIJPICWTPOKIJU-QHELBMECSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.924987
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7186133
• LogD (pH = 7.4): 1.7186021
• Log P: 1.7186135
• 摩尔折射率: 117.1425 cm^3
• 极化性: 45.291004 Å^3
• 极化表面积: 110.52 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: 4
• 质子供体: 3
• Log P: 1.75
• LOG S: -1.72
• 极化表面积: 110.52 Å^2
• 可自由旋转的化学键: 9