2-hydroxy-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 367840
• 分子式: C11H22N2O2
• 平均质量: 214.30458
• 单一同位素质量: 214.16812795
• SMILES: N1(CC(CNC(=O)CO)CC1)CC(C)C
• Canonical SMILES: OCC(=O)NCC1CCN(C1)CC(C)C
• InChI: InChI=1S/C11H22N2O2/c1-9(2)6-13-4-3-10(7-13)5-12-11(15)8-14/h9-10,14H,3-8H2,1-2H3,(H,12,15)
• InChIKey: OLSNZOUEFJWZQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-hydroxy-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-hydroxy-N-[(1-isobutylpyrrolidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.63884
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.747916
• LogD (pH = 7.4): -2.7801058
• Log P: -0.2951622
• 摩尔折射率: 60.3783 cm^3
• 极化性: 23.620394 Å^3
• 极化表面积: 52.57 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: 0.46
• LOG S: -1.16
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5