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

• ChemBase编号: 399516
• 分子式: C23H30N2O7
• 平均质量: 446.4935
• 单一同位素质量: 446.20530131
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1[C@H](C(=O)OC)CCC1)c1c(OC)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N1CCC[C@H]1C(=O)OC)c1ccccc1OC
• InChI: InChI=1S/C23H30N2O7/c1-30-13-7-12-25-20(27)15-23(22(25)29,16-8-4-5-10-18(16)31-2)14-19(26)24-11-6-9-17(24)21(28)32-3/h4-5,8,10,17H,6-7,9,11-15H2,1-3H3/t17-,23?/m0/s1
• InChIKey: LUHNLVFHRSOYCR-NVHKAFQKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.522213
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.3246895
• LogD (pH = 7.4): 0.32468957
• Log P: 0.32468957
• 摩尔折射率: 114.7427 cm^3
• 极化性: 44.894627 Å^3
• 极化表面积: 102.45 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: 7
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.33
• 极化表面积: 102.45 Å^2
• 可自由旋转的化学键: 7