N-benzyl-2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}acetamide

• ChemBase编号: 734934
• 分子式: C28H33N3O5
• 平均质量: 491.57872
• 单一同位素质量: 491.24202117
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(C[C@H]1NC(=O)CC1)Cc1ccccc1)c1c(C)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1ccccc1)C[C@@H]1CCC(=O)N1)c1ccccc1C
• InChI: InChI=1S/C28H33N3O5/c1-20-8-6-7-11-23(20)28(17-26(34)31(27(28)35)14-15-36-2)16-25(33)30(18-21-9-4-3-5-10-21)19-22-12-13-24(32)29-22/h3-11,22H,12-19H2,1-2H3,(H,29,32)/t22-,28?/m0/s1
• InChIKey: YHHQFYIDGVFLBE-XYXHBKGXSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}acetamide
• IUPAC传统名: N-benzyl-2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}acetamide
• 别名: N-benzyl-2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.239836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7272972
• LogD (pH = 7.4): 1.7272972
• Log P: 1.7272973
• 摩尔折射率: 134.887 cm^3
• 极化性: 52.255238 Å^3
• 极化表面积: 96.02 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: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.94
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 9