ethyl 3-[(2-methylphenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylate

• ChemBase编号: 608044
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: C1(CN(C(=O)CN2C(=O)CCC2)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CN1CCCC1=O)Cc1ccccc1C
• InChI: InChI=1S/C22H30N2O4/c1-3-28-21(27)22(14-18-9-5-4-8-17(18)2)11-7-13-24(16-22)20(26)15-23-12-6-10-19(23)25/h4-5,8-9H,3,6-7,10-16H2,1-2H3
• InChIKey: URRDTRGFDHRSMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-methylphenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-methylphenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-methylbenzyl)-1-[(2-oxo-1-pyrrolidinyl)acetyl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 19.468328
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.141988
• LogD (pH = 7.4): 2.141988
• Log P: 2.141988
• 摩尔折射率: 106.8386 cm^3
• 极化性: 41.45289 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.51
• LOG S: -1.75
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5