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

• ChemBase编号: 418720
• 分子式: C27H30FN3O5
• 平均质量: 495.5426032
• 单一同位素质量: 495.2169493
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(C[C@H]1NC(=O)CC1)Cc1ccccc1)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1ccccc1)C[C@@H]1CCC(=O)N1)c1ccccc1F
• InChI: InChI=1S/C27H30FN3O5/c1-36-14-13-31-25(34)16-27(26(31)35,21-9-5-6-10-22(21)28)15-24(33)30(17-19-7-3-2-4-8-19)18-20-11-12-23(32)29-20/h2-10,20H,11-18H2,1H3,(H,29,32)/t20-,27?/m0/s1
• InChIKey: WFMKENDBPFDTEJ-SVQMELKDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.579413
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3565778
• LogD (pH = 7.4): 1.3565776
• Log P: 1.3565779
• 摩尔折射率: 130.0622 cm^3
• 极化性: 50.19751 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: 2.15
• LOG S: -2.81
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 9