2-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-phenylpyrrolidine-3-carboxamide

• ChemBase编号: 344942
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: C1(=O)N(CCC1C(=O)NCCN1C(=O)NCC1)c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)NCCN1CCNC1=O
• InChI: InChI=1S/C16H20N4O3/c21-14(17-7-10-19-11-8-18-16(19)23)13-6-9-20(15(13)22)12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,17,21)(H,18,23)
• InChIKey: YSGIUQJCQSQQAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-phenylpyrrolidine-3-carboxamide
• IUPAC传统名: 2-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-phenylpyrrolidine-3-carboxamide
• 别名: 2-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-phenylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.019204
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.582418
• LogD (pH = 7.4): -0.58241904
• Log P: -0.582418
• 摩尔折射率: 83.8375 cm^3
• 极化性: 32.08611 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.54
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5