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

• ChemBase编号: 569677
• 分子式: C25H30N2O4S
• 平均质量: 454.5817
• 单一同位素质量: 454.19262845
• SMILES: N1C(Cc2ccc(SC)cc2)(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)SC
• InChI: InChI=1S/C25H30N2O4S/c1-31-24(30)21(16-18-6-4-3-5-7-18)26-22(28)12-14-25(15-13-23(29)27-25)17-19-8-10-20(32-2)11-9-19/h3-11,21H,12-17H2,1-2H3,(H,26,28)(H,27,29)/t21-,25?/m0/s1
• InChIKey: DEFWYPIYGUQVMP-BWDMCYIDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.361606
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3146365
• LogD (pH = 7.4): 3.3146324
• Log P: 3.3146367
• 摩尔折射率: 126.1687 cm^3
• 极化性: 49.358067 Å^3
• 极化表面积: 84.5 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: 4
• 质子供体: 2
• Log P: 3.45
• LOG S: -4.49
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 9