ethyl 1-{3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanoyl}piperidine-3-carboxylate

• ChemBase编号: 498235
• 分子式: C20H28N2O4S
• 平均质量: 392.51232
• 单一同位素质量: 392.17697839
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cscc2)CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)CCC1(CCC(=O)N1)Cc1cscc1
• InChI: InChI=1S/C20H28N2O4S/c1-2-26-19(25)16-4-3-10-22(13-16)18(24)6-9-20(8-5-17(23)21-20)12-15-7-11-27-14-15/h7,11,14,16H,2-6,8-10,12-13H2,1H3,(H,21,23)
• InChIKey: AQIXFVNJTIAVKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.029717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5732892
• LogD (pH = 7.4): 1.5732895
• Log P: 1.5732896
• 摩尔折射率: 103.1913 cm^3
• 极化性: 40.22443 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.02
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6