2-{1-[5-(hydroxymethyl)furan-2-carbonyl]pyrrolidin-3-yl}propan-2-ol

• ChemBase编号: 366426
• 分子式: C13H19NO4
• 平均质量: 253.29426
• 单一同位素质量: 253.13140809
• SMILES: N1(C(=O)c2oc(cc2)CO)CC(C(O)(C)C)CC1
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCC(C1)C(O)(C)C
• InChI: InChI=1S/C13H19NO4/c1-13(2,17)9-5-6-14(7-9)12(16)11-4-3-10(8-15)18-11/h3-4,9,15,17H,5-8H2,1-2H3
• InChIKey: LXCOZVXPUDKZSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[5-(hydroxymethyl)furan-2-carbonyl]pyrrolidin-3-yl}propan-2-ol
• IUPAC传统名: 2-{1-[5-(hydroxymethyl)furan-2-carbonyl]pyrrolidin-3-yl}propan-2-ol
• 别名: 2-{1-[5-(hydroxymethyl)-2-furoyl]pyrrolidin-3-yl}propan-2-ol

理论计算性质

JChem

• Acid pKa: 13.623473
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.44306368
• LogD (pH = 7.4): -0.4430639
• Log P: -0.44306368
• 摩尔折射率: 66.9136 cm^3
• 极化性: 25.338722 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.86
• LOG S: -0.31
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3