2-({[(3R,4R)-4-(hydroxymethyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 528290
• 分子式: C15H26N2O3
• 平均质量: 282.37854
• 单一同位素质量: 282.1943427
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCO)C)Cc1oc(cc1)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc(o1)C)C
• InChI: InChI=1S/C15H26N2O3/c1-12-3-4-15(20-12)10-17-8-13(14(9-17)11-19)7-16(2)5-6-18/h3-4,13-14,18-19H,5-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: GQAZGWVQSZEZFI-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[(5-methyl-2-furyl)methyl]pyrrolidin-3-yl}methyl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.19615
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.5005236
• LogD (pH = 7.4): -2.8137932
• Log P: -0.46140558
• 摩尔折射率: 80.3044 cm^3
• 极化性: 30.938427 Å^3
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.11
• LOG S: -0.35
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 7