ethyl 1-{3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}piperidine-3-carboxylate

• ChemBase编号: 858960
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2occc2)CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)CCC1(CCC(=O)N1)Cc1ccco1
• InChI: InChI=1S/C20H28N2O5/c1-2-26-19(25)15-5-3-11-22(14-15)18(24)8-10-20(9-7-17(23)21-20)13-16-6-4-12-27-16/h4,6,12,15H,2-3,5,7-11,13-14H2,1H3,(H,21,23)
• InChIKey: GTTYXYBNQGMNNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}piperidine-3-carboxylate
• 别名: ethyl 1-{3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]propanoyl}-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.726634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6243924
• LogD (pH = 7.4): 0.6243927
• Log P: 0.62439287
• 摩尔折射率: 98.5868 cm^3
• 极化性: 38.447224 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.28
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 6