ethyl 2-[1-(2-oxo-1-phenylpyrrolidine-3-amido)cyclohexyl]acetate

• ChemBase编号: 691116
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: C1(=O)N(CCC1C(=O)NC1(CC(=O)OCC)CCCCC1)c1ccccc1
• Canonical SMILES: CCOC(=O)CC1(CCCCC1)NC(=O)C1CCN(C1=O)c1ccccc1
• InChI: InChI=1S/C21H28N2O4/c1-2-27-18(24)15-21(12-7-4-8-13-21)22-19(25)17-11-14-23(20(17)26)16-9-5-3-6-10-16/h3,5-6,9-10,17H,2,4,7-8,11-15H2,1H3,(H,22,25)
• InChIKey: HAXIDZONJLIGKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-(2-oxo-1-phenylpyrrolidine-3-amido)cyclohexyl]acetate
• IUPAC传统名: ethyl 2-[1-(2-oxo-1-phenylpyrrolidine-3-amido)cyclohexyl]acetate
• 别名: ethyl (1-{[(2-oxo-1-phenyl-3-pyrrolidinyl)carbonyl]amino}cyclohexyl)acetate

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 4.14
• LOG S: -4.31
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): 2.3941748
• LogD (pH = 7.4): 2.394174
• Log P: 2.3941748
• 摩尔折射率: 101.1483 cm^3
• 极化性: 39.67961 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.104599
• 质子受体: 3
• 质子供体: 1