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

• ChemBase编号: 436663
• 分子式: C25H30N2O6
• 平均质量: 454.5155
• 单一同位素质量: 454.21038669
• SMILES: N1C(Cc2cc(c(cc2)OC)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)OC
• InChI: InChI=1S/C25H30N2O6/c1-31-19-10-9-17(15-20(19)32-2)16-25(14-12-22(29)27-25)13-11-21(28)26-23(24(30)33-3)18-7-5-4-6-8-18/h4-10,15,23H,11-14,16H2,1-3H3,(H,26,28)(H,27,29)/t23-,25?/m0/s1
• InChIKey: QUJLIUAYAUSAQS-LFQPHHBNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.734114
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0824153
• LogD (pH = 7.4): 2.082398
• Log P: 2.0824158
• 摩尔折射率: 121.5812 cm^3
• 极化性: 47.690754 Å^3
• 极化表面积: 102.96 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.51
• 极化表面积: 102.96 Å^2
• 可自由旋转的化学键: 8