5-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 531525
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: N1(C(=O)CC(C1)C(=O)NCCN1C(=O)OCC1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCCN1CCOC1=O
• InChI: InChI=1S/C16H20N4O4/c21-14-9-12(10-20(14)11-13-3-1-2-4-17-13)15(22)18-5-6-19-7-8-24-16(19)23/h1-4,12H,5-11H2,(H,18,22)
• InChIKey: HBDRXDVGZLVTRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 5-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 5-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.142341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2966565
• LogD (pH = 7.4): -1.2791977
• Log P: -1.2789701
• 摩尔折射率: 83.8378 cm^3
• 极化性: 32.64409 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.91
• LOG S: -0.002
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6