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

• ChemBase编号: 365724
• 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)N[C@H](C(=O)OC)c2ccccc2)CCC1=O
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)CCC1(CCC(=O)N1)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C24H27FN2O5/c1-31-19-14-16(8-9-18(19)25)15-24(13-11-21(29)27-24)12-10-20(28)26-22(23(30)32-2)17-6-4-3-5-7-17/h3-9,14,22H,10-13,15H2,1-2H3,(H,26,28)(H,27,29)/t22-,24?/m0/s1
• InChIKey: YWRMCHURSPQZOI-OWJIYDKWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.309679
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3827882
• LogD (pH = 7.4): 2.3827417
• Log P: 2.382789
• 摩尔折射率: 115.3344 cm^3
• 极化性: 44.8594 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: -4.0
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 8