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

• ChemBase编号: 445923
• 分子式: C14H23N3O4
• 平均质量: 297.35012
• 单一同位素质量: 297.16885623
• SMILES: N1(C(=O)CC(C1)C(=O)NCCN1C(=O)OCC1)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)NCCN1CCOC1=O)C
• InChI: InChI=1S/C14H23N3O4/c1-10(2)8-17-9-11(7-12(17)18)13(19)15-3-4-16-5-6-21-14(16)20/h10-11H,3-9H2,1-2H3,(H,15,19)
• InChIKey: BVSJCHSVPZTYJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.538072
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.62293965
• LogD (pH = 7.4): -0.6229396
• Log P: -0.6229396
• 摩尔折射率: 75.6485 cm^3
• 极化性: 29.477457 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.69
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6