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

• ChemBase编号: 333115
• 分子式: C23H25FN2O4
• 平均质量: 412.4540032
• 单一同位素质量: 412.17983551
• SMILES: N1C(Cc2ccc(F)cc2)(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(cc1)F
• InChI: InChI=1S/C23H25FN2O4/c1-30-22(29)21(17-5-3-2-4-6-17)25-19(27)11-13-23(14-12-20(28)26-23)15-16-7-9-18(24)10-8-16/h2-10,21H,11-15H2,1H3,(H,25,27)(H,26,28)/t21-,23?/m0/s1
• InChIKey: AKUYVQQALJKUMT-BBQAJUCSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.513436
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5404596
• LogD (pH = 7.4): 2.5404305
• Log P: 2.54046
• 摩尔折射率: 108.8712 cm^3
• 极化性: 42.318832 Å^3
• 极化表面积: 84.5 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: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -3.99
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 8