5-[({[5-(hydroxymethyl)furan-2-yl]methyl}(propan-2-yl)amino)methyl]pyrrolidin-2-one

• ChemBase编号: 734195
• 分子式: C14H22N2O3
• 平均质量: 266.33608
• 单一同位素质量: 266.16304257
• SMILES: c1(oc(cc1)CO)CN(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: OCc1ccc(o1)CN(C(C)C)CC1CCC(=O)N1
• InChI: InChI=1S/C14H22N2O3/c1-10(2)16(7-11-3-6-14(18)15-11)8-12-4-5-13(9-17)19-12/h4-5,10-11,17H,3,6-9H2,1-2H3,(H,15,18)
• InChIKey: BCXLPXLNZQMQQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({[5-(hydroxymethyl)furan-2-yl]methyl}(propan-2-yl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-[({[5-(hydroxymethyl)furan-2-yl]methyl}(isopropyl)amino)methyl]pyrrolidin-2-one
• 别名: 5-{[{[5-(hydroxymethyl)-2-furyl]methyl}(isopropyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.541426
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.49829
• LogD (pH = 7.4): -0.72599435
• Log P: 0.20955639
• 摩尔折射率: 72.8115 cm^3
• 极化性: 28.243574 Å^3
• 极化表面积: 65.71 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: 2
• Log P: 0.32
• LOG S: -2.73
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6