methyl (2S)-1-{2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetyl}pyrrolidine-2-carboxylate

• ChemBase编号: 365843
• 分子式: C26H28N2O5
• 平均质量: 448.51092
• 单一同位素质量: 448.19982201
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1[C@H](C(=O)OC)CCC1)c1c(C)cccc1)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)CC1(CC(=O)N(C1=O)Cc1ccccc1)c1ccccc1C
• InChI: InChI=1S/C26H28N2O5/c1-18-9-6-7-12-20(18)26(15-22(29)27-14-8-13-21(27)24(31)33-2)16-23(30)28(25(26)32)17-19-10-4-3-5-11-19/h3-7,9-12,21H,8,13-17H2,1-2H3/t21-,26?/m0/s1
• InChIKey: KUFHBLHLOLCCCO-GVNKFJBHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{[1-benzyl-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]acetyl}-L-prolinate

理论计算性质

JChem

• Acid pKa: 18.558111
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.707271
• LogD (pH = 7.4): 2.707271
• Log P: 2.707271
• 摩尔折射率: 122.0244 cm^3
• 极化性: 47.43475 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.39
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 6