ethyl 1-(3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)piperidine-4-carboxylate

• ChemBase编号: 400492
• 分子式: C23H31FN2O5
• 平均质量: 434.5010432
• 单一同位素质量: 434.22170032
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)F)OC)CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)CCC1(CCC(=O)N1)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C23H31FN2O5/c1-3-31-22(29)17-8-12-26(13-9-17)21(28)7-11-23(10-6-20(27)25-23)15-16-4-5-18(24)19(14-16)30-2/h4-5,14,17H,3,6-13,15H2,1-2H3,(H,25,27)
• InChIKey: MLSIELNKSNQIMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)piperidine-4-carboxylate
• 别名: ethyl 1-{3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanoyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.434052
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6219704
• LogD (pH = 7.4): 1.6219705
• Log P: 1.6219709
• 摩尔折射率: 112.9191 cm^3
• 极化性: 43.777546 Å^3
• 极化表面积: 84.94 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: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -4.16
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6