methyl (2S)-1-{2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl}pyrrolidine-2-carboxylate

• ChemBase编号: 372945
• 分子式: C22H28N2O6
• 平均质量: 416.46752
• 单一同位素质量: 416.19473663
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1[C@H](C(=O)OC)CCC1)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCC[C@H]1C(=O)OC)c1ccccc1
• InChI: InChI=1S/C22H28N2O6/c1-29-13-7-12-24-19(26)15-22(21(24)28,16-8-4-3-5-9-16)14-18(25)23-11-6-10-17(23)20(27)30-2/h3-5,8-9,17H,6-7,10-15H2,1-2H3/t17-,22?/m0/s1
• InChIKey: AZQJFWRCBUBDJX-LBOXEOMUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.607094
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.48236078
• LogD (pH = 7.4): 0.4823608
• Log P: 0.4823608
• 摩尔折射率: 108.2795 cm^3
• 极化性: 42.350006 Å^3
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.56
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 7