3-hydroxy-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}propanamide

• ChemBase编号: 718170
• 分子式: C11H22N2O2
• 平均质量: 214.30458
• 单一同位素质量: 214.16812795
• SMILES: N1(CC(CNC(=O)CCO)CC1)C(C)C
• Canonical SMILES: OCCC(=O)NCC1CCN(C1)C(C)C
• InChI: InChI=1S/C11H22N2O2/c1-9(2)13-5-3-10(8-13)7-12-11(15)4-6-14/h9-10,14H,3-8H2,1-2H3,(H,12,15)
• InChIKey: GLXKYTOCXIFNNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}propanamide
• IUPAC传统名: 3-hydroxy-N-[(1-isopropylpyrrolidin-3-yl)methyl]propanamide
• 别名: 3-hydroxy-N-[(1-isopropylpyrrolidin-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.613621
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.9344943
• LogD (pH = 7.4): -2.718204
• Log P: -0.52906966
• 摩尔折射率: 60.5009 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: -0.69
• LOG S: -1.49
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5