N-benzyl-2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}acetamide

• ChemBase编号: 405418
• 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)CCCOC)(CC(=O)N(C[C@H]1NC(=O)CC1)Cc1ccccc1)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1ccccc1)C[C@@H]1CCC(=O)N1)c1ccccc1
• InChI: InChI=1S/C28H33N3O5/c1-36-16-8-15-31-26(34)18-28(27(31)35,22-11-6-3-7-12-22)17-25(33)30(19-21-9-4-2-5-10-21)20-23-13-14-24(32)29-23/h2-7,9-12,23H,8,13-20H2,1H3,(H,29,32)/t23-,28?/m0/s1
• InChIKey: SWUIOVFHVZBROG-UHFKCPIBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.186568
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2738355
• LogD (pH = 7.4): 1.2738355
• Log P: 1.2738357
• 摩尔折射率: 134.7112 cm^3
• 极化性: 52.331074 Å^3
• 极化表面积: 96.02 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: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.44
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 10