N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-2-oxo-2-(thiophen-2-yl)acetamide

• ChemBase编号: 699815
• 分子式: C14H16N2O3S
• 平均质量: 292.35344
• 单一同位素质量: 292.08816338
• SMILES: N1(C(=O)CC(C1)CNC(=O)C(=O)c1sccc1)C1CC1
• Canonical SMILES: O=C1CC(CN1C1CC1)CNC(=O)C(=O)c1cccs1
• InChI: InChI=1S/C14H16N2O3S/c17-12-6-9(8-16(12)10-3-4-10)7-15-14(19)13(18)11-2-1-5-20-11/h1-2,5,9-10H,3-4,6-8H2,(H,15,19)
• InChIKey: LFGSZKDFVVOHFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-2-oxo-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-2-oxo-2-(thiophen-2-yl)acetamide
• 别名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-2-oxo-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.502385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4181615
• LogD (pH = 7.4): 0.41815856
• Log P: 0.4181616
• 摩尔折射率: 74.2705 cm^3
• 极化性: 28.510693 Å^3
• 极化表面积: 66.48 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: 1
• Log P: 0.01
• LOG S: -2.65
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5