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

• ChemBase编号: 331017
• 分子式: C25H30N2O4
• 平均质量: 422.5167
• 单一同位素质量: 422.22055745
• SMILES: N1C(Cc2ccc(cc2)C)(CCC(=O)N[C@H](C(=O)OC)Cc2ccccc2)CCC1=O
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)C
• InChI: InChI=1S/C25H30N2O4/c1-18-8-10-20(11-9-18)17-25(15-13-23(29)27-25)14-12-22(28)26-21(24(30)31-2)16-19-6-4-3-5-7-19/h3-11,21H,12-17H2,1-2H3,(H,26,28)(H,27,29)/t21-,25?/m0/s1
• InChIKey: LQFWOLXYZDSWMF-BWDMCYIDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-(3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)-3-phenylpropanoate
• IUPAC传统名: methyl (2S)-2-(3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)-3-phenylpropanoate
• 别名: methyl N-{3-[2-(4-methylbenzyl)-5-oxo-2-pyrrolidinyl]propanoyl}-L-phenylalaninate

理论计算性质

JChem

• Acid pKa: 12.467445
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1998408
• LogD (pH = 7.4): 3.1998377
• Log P: 3.1998408
• 摩尔折射率: 118.451 cm^3
• 极化性: 46.237976 Å^3
• 极化表面积: 84.5 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: 2
• Log P: 3.39
• LOG S: -4.24
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 9